15-(5,6-dimethylhept-3-en-2-yl)-2,16-dimethyl-8-oxahexacyclo[9.7.1.01,11.02,7.07,9.012,16]nonadecane-5,10-diol

C29H46O3 — CID 163108160

IUPAC15-(5,6-dimethylhept-3-en-2-yl)-2,16-dimethyl-8-oxahexacyclo[9.7.1.01,11.02,7.07,9.012,16]nonadecane-5,10-diol
SMILESCC(C)C(C)C=CC(C)C1CCC2C1(C)CCC13CC21C(O)C1OC12CC(O)CCC23C
InChIInChI=1S/C29H46O3/c1-17(2)18(3)7-8-19(4)21-9-10-22-25(21,5)13-14-27-16-28(22,27)23(31)24-29(32-24)15-20(30)11-12-26(27,29)6/h7-8,17-24,30-31H,9-16H2,1-6H3
InChIKeyDDSCNKRDWFXPSM-UHFFFAOYSA-N
MW442.68 g/mol
LogP5.74
Rot. Bonds4

About 15-(5,6-dimethylhept-3-en-2-yl)-2,16-dimethyl-8-oxahexacyclo[9.7.1.01,11.02,7.07,9.012,16]nonadecane-5,10-diol

15-(5,6-dimethylhept-3-en-2-yl)-2,16-dimethyl-8-oxahexacyclo[9.7.1.01,11.02,7.07,9.012,16]nonadecane-5,10-diol (PubChem CID 163108160) has the molecular formula C29H46O3 and a molecular weight of 442.68 g/mol. Its IUPAC name is 15-(5,6-dimethylhept-3-en-2-yl)-2,16-dimethyl-8-oxahexacyclo[9.7.1.01,11.02,7.07,9.012,16]nonadecane-5,10-diol.

Molecular Properties

Compound Name15-(5,6-dimethylhept-3-en-2-yl)-2,16-dimethyl-8-oxahexacyclo[9.7.1.01,11.02,7.07,9.012,16]nonadecane-5,10-diol
PubChem CID163108160
Molecular FormulaC29H46O3
Molecular Weight442.68 g/mol
Exact Mass442.34
IUPAC Name15-(5,6-dimethylhept-3-en-2-yl)-2,16-dimethyl-8-oxahexacyclo[9.7.1.01,11.02,7.07,9.012,16]nonadecane-5,10-diol
SMILESCC(C)C(C)C=CC(C)C1CCC2C1(C)CCC13CC21C(O)C1OC12CC(O)CCC23C
InChIInChI=1S/C29H46O3/c1-17(2)18(3)7-8-19(4)21-9-10-22-25(21,5)13-14-27-16-28(22,27)23(31)24-29(32-24)15-20(30)11-12-26(27,29)6/h7-8,17-24,30-31H,9-16H2,1-6H3
InChIKeyDDSCNKRDWFXPSM-UHFFFAOYSA-N
XLogP5.74
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 15-(5,6-dimethylhept-3-en-2-yl)-2,16-dimethyl-8-oxahexacyclo[9.7.1.01,11.02,7.07,9.012,16]nonadecane-5,10-diol with MolForge

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Related Compounds

(2R,5S,7R,9S,10S,12R,15R,16R)-15-[(E,2S,5S)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol
CID 14841774
(1S,3R,5R,7S,10R,11S,14R,15R,18R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,7,11-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-4-one
CID 123621848
15-(5,6-dimethylhept-3-en-2-yl)-5,7,11-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-4-one
CID 163111592
(2R,5S,7R,9R,12R,15R,16R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-en-10-one
CID 163014060
(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-18-oxapentacyclo[13.2.1.01,9.02,6.010,15]octadec-16-en-13-ol
CID 6475766
(1S,2R,5S,7R,9S,11S,12S,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 10549741
(2R,5S,7R,9S,10S,15R,16R)-15-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-ene-5,10-diol
CID 163029069
(2R,5R,6R,9R,10R,13S)-5-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
CID 91056214
(1R,2R,5R,6R,9R,10R,13S,15R)-5-[(Z,2S,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
CID 162977491
(1R,2S,5R,6R,9R,10R,13S,15R)-5-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
CID 162977485
(5R,6R,10R,13S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
CID 78324980
(1S,2R,5S,6R,9R,10R,13R,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
CID 125032220

Frequently Asked Questions

What is the IUPAC name of 15-(5,6-dimethylhept-3-en-2-yl)-2,16-dimethyl-8-oxahexacyclo[9.7.1.01,11.02,7.07,9.012,16]nonadecane-5,10-diol?
The IUPAC name of 15-(5,6-dimethylhept-3-en-2-yl)-2,16-dimethyl-8-oxahexacyclo[9.7.1.01,11.02,7.07,9.012,16]nonadecane-5,10-diol (CID 163108160) is 15-(5,6-dimethylhept-3-en-2-yl)-2,16-dimethyl-8-oxahexacyclo[9.7.1.01,11.02,7.07,9.012,16]nonadecane-5,10-diol.
What is the SMILES notation for 15-(5,6-dimethylhept-3-en-2-yl)-2,16-dimethyl-8-oxahexacyclo[9.7.1.01,11.02,7.07,9.012,16]nonadecane-5,10-diol?
The canonical SMILES for 15-(5,6-dimethylhept-3-en-2-yl)-2,16-dimethyl-8-oxahexacyclo[9.7.1.01,11.02,7.07,9.012,16]nonadecane-5,10-diol is CC(C)C(C)C=CC(C)C1CCC2C1(C)CCC13CC21C(O)C1OC12CC(O)CCC23C.
What is the InChIKey of 15-(5,6-dimethylhept-3-en-2-yl)-2,16-dimethyl-8-oxahexacyclo[9.7.1.01,11.02,7.07,9.012,16]nonadecane-5,10-diol?
The InChIKey is DDSCNKRDWFXPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O3/c1-17(2)18(3)7-8-19(4)21-9-10-22-25(21,5)13-14-27-16-28(22,27)23(31)24-29(32-24)15-20(30)11-12-26(27,29)6/h7-8,17-24,30-31H,9-16H2,1-6H3.
What are the key properties of 15-(5,6-dimethylhept-3-en-2-yl)-2,16-dimethyl-8-oxahexacyclo[9.7.1.01,11.02,7.07,9.012,16]nonadecane-5,10-diol?
15-(5,6-dimethylhept-3-en-2-yl)-2,16-dimethyl-8-oxahexacyclo[9.7.1.01,11.02,7.07,9.012,16]nonadecane-5,10-diol has a molecular weight of 442.68 g/mol, XLogP of 5.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(5,6-dimethylhept-3-en-2-yl)-2,16-dimethyl-8-oxahexacyclo[9.7.1.01,11.02,7.07,9.012,16]nonadecane-5,10-diol is sourced from PubChem (CID 163108160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).