(1S,3R,6R,7S,13S,15R,16S)-15-hydroxy-3,15-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one

C25H36O3 — CID 139589866

IUPAC(1S,3R,6R,7S,13S,15R,16S)-15-hydroxy-3,15-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one
SMILESCC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@H]3[C@H]4C(=CC[C@@H]12)C(=O)O[C@H]4C[C@@]3(C)O
InChIInChI=1S/C25H36O3/c1-15(2)7-6-8-16(3)17-11-12-24(4)13-20-22-18(9-10-19(17)24)23(26)28-21(22)14-25(20,5)27/h6-9,16-17,19-22,27H,10-14H2,1-5H3/b8-6-,18-9?/t16-,17+,19-,20-,21-,22+,24+,25+/m0/s1
InChIKeyLVRJVYJRRUKQAT-ATLHTOAISA-N
MW384.56 g/mol
LogP5.21
Rot. Bonds3

About (1S,3R,6R,7S,13S,15R,16S)-15-hydroxy-3,15-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one

(1S,3R,6R,7S,13S,15R,16S)-15-hydroxy-3,15-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one (PubChem CID 139589866) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is (1S,3R,6R,7S,13S,15R,16S)-15-hydroxy-3,15-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one.

Molecular Properties

Compound Name(1S,3R,6R,7S,13S,15R,16S)-15-hydroxy-3,15-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one
PubChem CID139589866
Molecular FormulaC25H36O3
Molecular Weight384.56 g/mol
Exact Mass384.27
IUPAC Name(1S,3R,6R,7S,13S,15R,16S)-15-hydroxy-3,15-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one
SMILESCC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@H]3[C@H]4C(=CC[C@@H]12)C(=O)O[C@H]4C[C@@]3(C)O
InChIInChI=1S/C25H36O3/c1-15(2)7-6-8-16(3)17-11-12-24(4)13-20-22-18(9-10-19(17)24)23(26)28-21(22)14-25(20,5)27/h6-9,16-17,19-22,27H,10-14H2,1-5H3/b8-6-,18-9?/t16-,17+,19-,20-,21-,22+,24+,25+/m0/s1
InChIKeyLVRJVYJRRUKQAT-ATLHTOAISA-N
XLogP5.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3R,6R,7S,13S,15R,16S)-15-hydroxy-3,15-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,6R,7S,13S,15R,16S)-15-hydroxy-3,15-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one?
The IUPAC name of (1S,3R,6R,7S,13S,15R,16S)-15-hydroxy-3,15-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one (CID 139589866) is (1S,3R,6R,7S,13S,15R,16S)-15-hydroxy-3,15-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one.
What is the SMILES notation for (1S,3R,6R,7S,13S,15R,16S)-15-hydroxy-3,15-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one?
The canonical SMILES for (1S,3R,6R,7S,13S,15R,16S)-15-hydroxy-3,15-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one is CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@H]3[C@H]4C(=CC[C@@H]12)C(=O)O[C@H]4C[C@@]3(C)O.
What is the InChIKey of (1S,3R,6R,7S,13S,15R,16S)-15-hydroxy-3,15-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one?
The InChIKey is LVRJVYJRRUKQAT-ATLHTOAISA-N. The full InChI is InChI=1S/C25H36O3/c1-15(2)7-6-8-16(3)17-11-12-24(4)13-20-22-18(9-10-19(17)24)23(26)28-21(22)14-25(20,5)27/h6-9,16-17,19-22,27H,10-14H2,1-5H3/b8-6-,18-9?/t16-,17+,19-,20-,21-,22+,24+,25+/m0/s1.
What are the key properties of (1S,3R,6R,7S,13S,15R,16S)-15-hydroxy-3,15-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one?
(1S,3R,6R,7S,13S,15R,16S)-15-hydroxy-3,15-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one has a molecular weight of 384.56 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6R,7S,13S,15R,16S)-15-hydroxy-3,15-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one is sourced from PubChem (CID 139589866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).