4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,9-dioxatricyclo[5.2.1.03,8]decan-4-one;ethane;3-oxabicyclo[3.3.1]nonan-2-one;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;1-oxaspiro[4.5]decan-2-one;oxathiolane 2,2-dioxide;5-oxatricyclo[5.2.1.03,8]decan-4-one;3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one

C85H150O27S3 — CID 159383611

IUPAC4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,9-dioxatricyclo[5.2.1.03,8]decan-4-one;ethane;3-oxabicyclo[3.3.1]nonan-2-one;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;1-oxaspiro[4.5]decan-2-one;oxathiolane 2,2-dioxide;5-oxatricyclo[5.2.1.03,8]decan-4-one;3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1CC2OC3OCOC3C2O1.O=C1CCC2(CCCCC2)O1.O=C1OCC2C3CCC(O3)C12.O=C1OCC2CC3CC1C2C3.O=C1OCC2CC3CC1C2O3.O=C1OCC2CCCC1C2.O=S1(=O)CCCO1.O=S1(=O)OC2CC3CC1C2O3.O=S1(=O)OC2CC3CC2C1C3
InChIInChI=1S/C9H12O2.C9H14O2.2C8H10O3.C8H12O2.C7H8O5.C7H10O3S.C6H8O4S.C3H6O3S.10C2H6/c10-9-8-3-5-1-6(4-11-9)7(8)2-5;10-8-4-7-9(11-8)5-2-1-3-6-9;9-8-6-2-5-1-4(3-10-8)7(6)11-5;9-8-7-4(3-10-8)5-1-2-6(7)11-5;9-8-7-3-1-2-6(4-7)5-10-8;8-4-1-3-5(12-4)6-7(11-3)10-2-9-6;8-11(9)7-3-4-1-5(7)6(2-4)10-11;7-11(8)5-2-3-1-4(10-11)6(5)9-3;4-7(5)3-1-2-6-7;10*1-2/h5-8H,1-4H2;1-7H2;2*4-7H,1-3H2;6-7H,1-5H2;3,5-7H,1-2H2;4-7H,1-3H2;3-6H,1-2H2;1-3H2;10*1-2H3
InChIKeyLLFIJFFQHSERPF-UHFFFAOYSA-N
MW1700.31 g/mol
LogP14.81
Rot. Bonds

About 4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,9-dioxatricyclo[5.2.1.03,8]decan-4-one;ethane;3-oxabicyclo[3.3.1]nonan-2-one;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;1-oxaspiro[4.5]decan-2-one;oxathiolane 2,2-dioxide;5-oxatricyclo[5.2.1.03,8]decan-4-one;3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one

4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,9-dioxatricyclo[5.2.1.03,8]decan-4-one;ethane;3-oxabicyclo[3.3.1]nonan-2-one;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;1-oxaspiro[4.5]decan-2-one;oxathiolane 2,2-dioxide;5-oxatricyclo[5.2.1.03,8]decan-4-one;3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one (PubChem CID 159383611) has the molecular formula C85H150O27S3 and a molecular weight of 1700.31 g/mol. Its IUPAC name is 4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,9-dioxatricyclo[5.2.1.03,8]decan-4-one;ethane;3-oxabicyclo[3.3.1]nonan-2-one;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;1-oxaspiro[4.5]decan-2-one;oxathiolane 2,2-dioxide;5-oxatricyclo[5.2.1.03,8]decan-4-one;3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one.

Molecular Properties

Compound Name4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,9-dioxatricyclo[5.2.1.03,8]decan-4-one;ethane;3-oxabicyclo[3.3.1]nonan-2-one;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;1-oxaspiro[4.5]decan-2-one;oxathiolane 2,2-dioxide;5-oxatricyclo[5.2.1.03,8]decan-4-one;3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
PubChem CID159383611
Molecular FormulaC85H150O27S3
Molecular Weight1700.31 g/mol
Exact Mass1698.95
IUPAC Name4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,9-dioxatricyclo[5.2.1.03,8]decan-4-one;ethane;3-oxabicyclo[3.3.1]nonan-2-one;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;1-oxaspiro[4.5]decan-2-one;oxathiolane 2,2-dioxide;5-oxatricyclo[5.2.1.03,8]decan-4-one;3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1CC2OC3OCOC3C2O1.O=C1CCC2(CCCCC2)O1.O=C1OCC2C3CCC(O3)C12.O=C1OCC2CC3CC1C2C3.O=C1OCC2CC3CC1C2O3.O=C1OCC2CCCC1C2.O=S1(=O)CCCO1.O=S1(=O)OC2CC3CC1C2O3.O=S1(=O)OC2CC3CC2C1C3
InChIInChI=1S/C9H12O2.C9H14O2.2C8H10O3.C8H12O2.C7H8O5.C7H10O3S.C6H8O4S.C3H6O3S.10C2H6/c10-9-8-3-5-1-6(4-11-9)7(8)2-5;10-8-4-7-9(11-8)5-2-1-3-6-9;9-8-6-2-5-1-4(3-10-8)7(6)11-5;9-8-7-4(3-10-8)5-1-2-6(7)11-5;9-8-7-3-1-2-6(4-7)5-10-8;8-4-1-3-5(12-4)6-7(11-3)10-2-9-6;8-11(9)7-3-4-1-5(7)6(2-4)10-11;7-11(8)5-2-3-1-4(10-11)6(5)9-3;4-7(5)3-1-2-6-7;10*1-2/h5-8H,1-4H2;1-7H2;2*4-7H,1-3H2;6-7H,1-5H2;3,5-7H,1-2H2;4-7H,1-3H2;3-6H,1-2H2;1-3H2;10*1-2H3
InChIKeyLLFIJFFQHSERPF-UHFFFAOYSA-N
XLogP14.81
TPSA343.29 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001700.31
LogP ≤ 514.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,9-dioxatricyclo[5.2.1.03,8]decan-4-one;ethane;3-oxabicyclo[3.3.1]nonan-2-one;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;1-oxaspiro[4.5]decan-2-one;oxathiolane 2,2-dioxide;5-oxatricyclo[5.2.1.03,8]decan-4-one;3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,9-dioxatricyclo[5.2.1.03,8]decan-4-one;ethane;3-oxabicyclo[3.3.1]nonan-2-one;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;1-oxaspiro[4.5]decan-2-one;oxathiolane 2,2-dioxide;5-oxatricyclo[5.2.1.03,8]decan-4-one;3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The IUPAC name of 4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,9-dioxatricyclo[5.2.1.03,8]decan-4-one;ethane;3-oxabicyclo[3.3.1]nonan-2-one;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;1-oxaspiro[4.5]decan-2-one;oxathiolane 2,2-dioxide;5-oxatricyclo[5.2.1.03,8]decan-4-one;3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one (CID 159383611) is 4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,9-dioxatricyclo[5.2.1.03,8]decan-4-one;ethane;3-oxabicyclo[3.3.1]nonan-2-one;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;1-oxaspiro[4.5]decan-2-one;oxathiolane 2,2-dioxide;5-oxatricyclo[5.2.1.03,8]decan-4-one;3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one.
What is the SMILES notation for 4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,9-dioxatricyclo[5.2.1.03,8]decan-4-one;ethane;3-oxabicyclo[3.3.1]nonan-2-one;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;1-oxaspiro[4.5]decan-2-one;oxathiolane 2,2-dioxide;5-oxatricyclo[5.2.1.03,8]decan-4-one;3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The canonical SMILES for 4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,9-dioxatricyclo[5.2.1.03,8]decan-4-one;ethane;3-oxabicyclo[3.3.1]nonan-2-one;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;1-oxaspiro[4.5]decan-2-one;oxathiolane 2,2-dioxide;5-oxatricyclo[5.2.1.03,8]decan-4-one;3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1CC2OC3OCOC3C2O1.O=C1CCC2(CCCCC2)O1.O=C1OCC2C3CCC(O3)C12.O=C1OCC2CC3CC1C2C3.O=C1OCC2CC3CC1C2O3.O=C1OCC2CCCC1C2.O=S1(=O)CCCO1.O=S1(=O)OC2CC3CC1C2O3.O=S1(=O)OC2CC3CC2C1C3.
What is the InChIKey of 4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,9-dioxatricyclo[5.2.1.03,8]decan-4-one;ethane;3-oxabicyclo[3.3.1]nonan-2-one;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;1-oxaspiro[4.5]decan-2-one;oxathiolane 2,2-dioxide;5-oxatricyclo[5.2.1.03,8]decan-4-one;3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The InChIKey is LLFIJFFQHSERPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2.C9H14O2.2C8H10O3.C8H12O2.C7H8O5.C7H10O3S.C6H8O4S.C3H6O3S.10C2H6/c10-9-8-3-5-1-6(4-11-9)7(8)2-5;10-8-4-7-9(11-8)5-2-1-3-6-9;9-8-6-2-5-1-4(3-10-8)7(6)11-5;9-8-7-4(3-10-8)5-1-2-6(7)11-5;9-8-7-3-1-2-6(4-7)5-10-8;8-4-1-3-5(12-4)6-7(11-3)10-2-9-6;8-11(9)7-3-4-1-5(7)6(2-4)10-11;7-11(8)5-2-3-1-4(10-11)6(5)9-3;4-7(5)3-1-2-6-7;10*1-2/h5-8H,1-4H2;1-7H2;2*4-7H,1-3H2;6-7H,1-5H2;3,5-7H,1-2H2;4-7H,1-3H2;3-6H,1-2H2;1-3H2;10*1-2H3.
What are the key properties of 4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,9-dioxatricyclo[5.2.1.03,8]decan-4-one;ethane;3-oxabicyclo[3.3.1]nonan-2-one;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;1-oxaspiro[4.5]decan-2-one;oxathiolane 2,2-dioxide;5-oxatricyclo[5.2.1.03,8]decan-4-one;3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,9-dioxatricyclo[5.2.1.03,8]decan-4-one;ethane;3-oxabicyclo[3.3.1]nonan-2-one;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;1-oxaspiro[4.5]decan-2-one;oxathiolane 2,2-dioxide;5-oxatricyclo[5.2.1.03,8]decan-4-one;3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one has a molecular weight of 1700.31 g/mol, XLogP of 14.81, 0 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,9-dioxatricyclo[5.2.1.03,8]decan-4-one;ethane;3-oxabicyclo[3.3.1]nonan-2-one;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;1-oxaspiro[4.5]decan-2-one;oxathiolane 2,2-dioxide;5-oxatricyclo[5.2.1.03,8]decan-4-one;3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one is sourced from PubChem (CID 159383611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).