(1R,2S,7R,10S,11R,15R)-7,13,13-trimethyl-9,12,14,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadec-3-en-8-one

C15H20O5 — CID 139202329

IUPAC(1R,2S,7R,10S,11R,15R)-7,13,13-trimethyl-9,12,14,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadec-3-en-8-one
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](OC(=O)[C@]4(C)CCC=C[C@H]34)[C@H]2O1
InChIInChI=1S/C15H20O5/c1-14(2)19-11-10-9(17-12(11)20-14)8-6-4-5-7-15(8,3)13(16)18-10/h4,6,8-12H,5,7H2,1-3H3/t8-,9-,10+,11-,12-,15-/m1/s1
InChIKeySASCOHNCVBWLBB-OZQKWHQZSA-N
MW280.32 g/mol
LogP1.76
Rot. Bonds

About (1R,2S,7R,10S,11R,15R)-7,13,13-trimethyl-9,12,14,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadec-3-en-8-one

(1R,2S,7R,10S,11R,15R)-7,13,13-trimethyl-9,12,14,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadec-3-en-8-one (PubChem CID 139202329) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (1R,2S,7R,10S,11R,15R)-7,13,13-trimethyl-9,12,14,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadec-3-en-8-one.

Molecular Properties

Compound Name(1R,2S,7R,10S,11R,15R)-7,13,13-trimethyl-9,12,14,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadec-3-en-8-one
PubChem CID139202329
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(1R,2S,7R,10S,11R,15R)-7,13,13-trimethyl-9,12,14,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadec-3-en-8-one
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](OC(=O)[C@]4(C)CCC=C[C@H]34)[C@H]2O1
InChIInChI=1S/C15H20O5/c1-14(2)19-11-10-9(17-12(11)20-14)8-6-4-5-7-15(8,3)13(16)18-10/h4,6,8-12H,5,7H2,1-3H3/t8-,9-,10+,11-,12-,15-/m1/s1
InChIKeySASCOHNCVBWLBB-OZQKWHQZSA-N
XLogP1.76
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,7R,10S,11R,15R)-7,13,13-trimethyl-9,12,14,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadec-3-en-8-one with MolForge

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Related Compounds

ethyl (1S,3aR,4R,5R,7aR)-5-methyl-1-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 16220651
(4aS,6aS,6bR,9aR,10aR,10bR)-8,8-Dimethyl-4,4a,6b,9a,10a,10b-hexahydro-3H-[1,3]dioxolo [4',5':4,5] furo[3,2-c]isochromen-5(6aH)-one
CID 139202326
(4aR,6aS,6bR,9aR,10aR,10bS)-8,8-dimethyl-4,4a,6b,9a,10a,10b-hexahydro-3H-[1,3]dioxolo[4',5':4,5]furo[3,2-c]isochromen-5(6aH)-one
CID 139202327
(4aS,6aS,6bR,9aR,10aR,10bS)-8,8-dimethyl-4,4a,6b,9a,10a,10b-hexahydro-3H-[1,3]dioxolo [4',5':4,5]furo[3,2-c]isochromen-5(6aH)-one
CID 139202328
ethyl 4-methyl-4-[(1S,4R,7R,8R,11S)-6-oxo-3,5-dioxatricyclo[5.3.1.04,11]undec-9-en-8-yl]pentanoate
CID 21578160
(1R,6S,7Z,9S,13R,15R)-15-methyl-2,4,12,18-tetraoxatetracyclo[13.2.1.01,6.09,13]octadec-7-en-11-one
CID 42636879
(2R,4aR,6aS,10aR,10bS)-2,6a-dimethyl-4,4a,7,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromen-6-one
CID 53387049
(2R,4aR,6aR,10aS,10bS)-2,6a-dimethyl-4,4a,7,8,10a,10b-hexahydro-[1,3]dioxino[5,4-c]isochromen-6-one
CID 53387204
(1S,2R,6R,8R,9S)-4,4-dimethyl-9-prop-2-enyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one
CID 102496892

Frequently Asked Questions

What is the IUPAC name of (1R,2S,7R,10S,11R,15R)-7,13,13-trimethyl-9,12,14,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadec-3-en-8-one?
The IUPAC name of (1R,2S,7R,10S,11R,15R)-7,13,13-trimethyl-9,12,14,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadec-3-en-8-one (CID 139202329) is (1R,2S,7R,10S,11R,15R)-7,13,13-trimethyl-9,12,14,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadec-3-en-8-one.
What is the SMILES notation for (1R,2S,7R,10S,11R,15R)-7,13,13-trimethyl-9,12,14,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadec-3-en-8-one?
The canonical SMILES for (1R,2S,7R,10S,11R,15R)-7,13,13-trimethyl-9,12,14,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadec-3-en-8-one is CC1(C)O[C@H]2O[C@H]3[C@H](OC(=O)[C@]4(C)CCC=C[C@H]34)[C@H]2O1.
What is the InChIKey of (1R,2S,7R,10S,11R,15R)-7,13,13-trimethyl-9,12,14,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadec-3-en-8-one?
The InChIKey is SASCOHNCVBWLBB-OZQKWHQZSA-N. The full InChI is InChI=1S/C15H20O5/c1-14(2)19-11-10-9(17-12(11)20-14)8-6-4-5-7-15(8,3)13(16)18-10/h4,6,8-12H,5,7H2,1-3H3/t8-,9-,10+,11-,12-,15-/m1/s1.
What are the key properties of (1R,2S,7R,10S,11R,15R)-7,13,13-trimethyl-9,12,14,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadec-3-en-8-one?
(1R,2S,7R,10S,11R,15R)-7,13,13-trimethyl-9,12,14,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadec-3-en-8-one has a molecular weight of 280.32 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7R,10S,11R,15R)-7,13,13-trimethyl-9,12,14,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadec-3-en-8-one is sourced from PubChem (CID 139202329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).