4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one;oxathiolane 2,2-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;1,2-thiazolidine 1,1-dioxide;thiolane-2-thione

C67H139NO15S6 — CID 159935568

IUPAC4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one;oxathiolane 2,2-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;1,2-thiazolidine 1,1-dioxide;thiolane-2-thione
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1OC2CC3CC1C2C3.O=C1OC2CC3CC1C2O3.O=C1OC2CC3CC1C2S3.O=S1(=O)CCCN1.O=S1(=O)CCCO1.O=S1(=O)OC2CC3CC2C1C3.S=C1CCCS1
InChIInChI=1S/C8H10O2.C7H10O3S.C7H8O3.C7H8O2S.C4H6S2.C3H7NO2S.C3H6O3S.14C2H6/c9-8-6-2-4-1-5(6)7(3-4)10-8;8-11(9)7-3-4-1-5(7)6(2-4)10-11;8-7-4-1-3-2-5(10-7)6(4)9-3;8-7-4-1-3-2-5(9-7)6(4)10-3;5-4-2-1-3-6-4;5-7(6)3-1-2-4-7;4-7(5)3-1-2-6-7;14*1-2/h4-7H,1-3H2;4-7H,1-3H2;2*3-6H,1-2H2;1-3H2;4H,1-3H2;1-3H2;14*1-2H3
InChIKeyOAEZKJZDQFRGII-UHFFFAOYSA-N
MW1391.24 g/mol
LogP17.62
Rot. Bonds

About 4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one;oxathiolane 2,2-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;1,2-thiazolidine 1,1-dioxide;thiolane-2-thione

4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one;oxathiolane 2,2-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;1,2-thiazolidine 1,1-dioxide;thiolane-2-thione (PubChem CID 159935568) has the molecular formula C67H139NO15S6 and a molecular weight of 1391.24 g/mol. Its IUPAC name is 4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one;oxathiolane 2,2-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;1,2-thiazolidine 1,1-dioxide;thiolane-2-thione.

Molecular Properties

Compound Name4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one;oxathiolane 2,2-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;1,2-thiazolidine 1,1-dioxide;thiolane-2-thione
PubChem CID159935568
Molecular FormulaC67H139NO15S6
Molecular Weight1391.24 g/mol
Exact Mass1389.85
IUPAC Name4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one;oxathiolane 2,2-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;1,2-thiazolidine 1,1-dioxide;thiolane-2-thione
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1OC2CC3CC1C2C3.O=C1OC2CC3CC1C2O3.O=C1OC2CC3CC1C2S3.O=S1(=O)CCCN1.O=S1(=O)CCCO1.O=S1(=O)OC2CC3CC2C1C3.S=C1CCCS1
InChIInChI=1S/C8H10O2.C7H10O3S.C7H8O3.C7H8O2S.C4H6S2.C3H7NO2S.C3H6O3S.14C2H6/c9-8-6-2-4-1-5(6)7(3-4)10-8;8-11(9)7-3-4-1-5(7)6(2-4)10-11;8-7-4-1-3-2-5(10-7)6(4)9-3;8-7-4-1-3-2-5(9-7)6(4)10-3;5-4-2-1-3-6-4;5-7(6)3-1-2-4-7;4-7(5)3-1-2-6-7;14*1-2/h4-7H,1-3H2;4-7H,1-3H2;2*3-6H,1-2H2;1-3H2;4H,1-3H2;1-3H2;14*1-2H3
InChIKeyOAEZKJZDQFRGII-UHFFFAOYSA-N
XLogP17.62
TPSA221.04 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001391.24
LogP ≤ 517.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one;oxathiolane 2,2-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;1,2-thiazolidine 1,1-dioxide;thiolane-2-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one;oxathiolane 2,2-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;1,2-thiazolidine 1,1-dioxide;thiolane-2-thione?
The IUPAC name of 4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one;oxathiolane 2,2-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;1,2-thiazolidine 1,1-dioxide;thiolane-2-thione (CID 159935568) is 4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one;oxathiolane 2,2-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;1,2-thiazolidine 1,1-dioxide;thiolane-2-thione.
What is the SMILES notation for 4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one;oxathiolane 2,2-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;1,2-thiazolidine 1,1-dioxide;thiolane-2-thione?
The canonical SMILES for 4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one;oxathiolane 2,2-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;1,2-thiazolidine 1,1-dioxide;thiolane-2-thione is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1OC2CC3CC1C2C3.O=C1OC2CC3CC1C2O3.O=C1OC2CC3CC1C2S3.O=S1(=O)CCCN1.O=S1(=O)CCCO1.O=S1(=O)OC2CC3CC2C1C3.S=C1CCCS1.
What is the InChIKey of 4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one;oxathiolane 2,2-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;1,2-thiazolidine 1,1-dioxide;thiolane-2-thione?
The InChIKey is OAEZKJZDQFRGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2.C7H10O3S.C7H8O3.C7H8O2S.C4H6S2.C3H7NO2S.C3H6O3S.14C2H6/c9-8-6-2-4-1-5(6)7(3-4)10-8;8-11(9)7-3-4-1-5(7)6(2-4)10-11;8-7-4-1-3-2-5(10-7)6(4)9-3;8-7-4-1-3-2-5(9-7)6(4)10-3;5-4-2-1-3-6-4;5-7(6)3-1-2-4-7;4-7(5)3-1-2-6-7;14*1-2/h4-7H,1-3H2;4-7H,1-3H2;2*3-6H,1-2H2;1-3H2;4H,1-3H2;1-3H2;14*1-2H3.
What are the key properties of 4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one;oxathiolane 2,2-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;1,2-thiazolidine 1,1-dioxide;thiolane-2-thione?
4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one;oxathiolane 2,2-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;1,2-thiazolidine 1,1-dioxide;thiolane-2-thione has a molecular weight of 1391.24 g/mol, XLogP of 17.62, 0 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one;oxathiolane 2,2-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;1,2-thiazolidine 1,1-dioxide;thiolane-2-thione is sourced from PubChem (CID 159935568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).