(1S,8R,11S,12S,13R,14S)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyltetracyclo[6.5.1.11,5.05,14]pentadecan-4-one

C21H32O2 — CID 89358679

IUPAC(1S,8R,11S,12S,13R,14S)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyltetracyclo[6.5.1.11,5.05,14]pentadecan-4-one
SMILESC=C[C@]1(C)CC[C@]2(C)C(C)CC34C[C@@](CCC3=O)([C@@H]42)[C@@H](C)[C@@H]1O
InChIInChI=1S/C21H32O2/c1-6-18(4)9-10-19(5)13(2)11-21-12-20(17(19)21,8-7-15(21)22)14(3)16(18)23/h6,13-14,16-17,23H,1,7-12H2,2-5H3/t13?,14-,16-,17-,18+,19+,20+,21?/m0/s1
InChIKeyOJMXRRMLYHSCKG-KYVMEIJZSA-N
MW316.49 g/mol
LogP4.37
Rot. Bonds1

About (1S,8R,11S,12S,13R,14S)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyltetracyclo[6.5.1.11,5.05,14]pentadecan-4-one

(1S,8R,11S,12S,13R,14S)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyltetracyclo[6.5.1.11,5.05,14]pentadecan-4-one (PubChem CID 89358679) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (1S,8R,11S,12S,13R,14S)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyltetracyclo[6.5.1.11,5.05,14]pentadecan-4-one.

Molecular Properties

Compound Name(1S,8R,11S,12S,13R,14S)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyltetracyclo[6.5.1.11,5.05,14]pentadecan-4-one
PubChem CID89358679
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name(1S,8R,11S,12S,13R,14S)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyltetracyclo[6.5.1.11,5.05,14]pentadecan-4-one
SMILESC=C[C@]1(C)CC[C@]2(C)C(C)CC34C[C@@](CCC3=O)([C@@H]42)[C@@H](C)[C@@H]1O
InChIInChI=1S/C21H32O2/c1-6-18(4)9-10-19(5)13(2)11-21-12-20(17(19)21,8-7-15(21)22)14(3)16(18)23/h6,13-14,16-17,23H,1,7-12H2,2-5H3/t13?,14-,16-,17-,18+,19+,20+,21?/m0/s1
InChIKeyOJMXRRMLYHSCKG-KYVMEIJZSA-N
XLogP4.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,8R,11S,12S,13R,14S)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyltetracyclo[6.5.1.11,5.05,14]pentadecan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8R,11S,12S,13R,14S)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyltetracyclo[6.5.1.11,5.05,14]pentadecan-4-one?
The IUPAC name of (1S,8R,11S,12S,13R,14S)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyltetracyclo[6.5.1.11,5.05,14]pentadecan-4-one (CID 89358679) is (1S,8R,11S,12S,13R,14S)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyltetracyclo[6.5.1.11,5.05,14]pentadecan-4-one.
What is the SMILES notation for (1S,8R,11S,12S,13R,14S)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyltetracyclo[6.5.1.11,5.05,14]pentadecan-4-one?
The canonical SMILES for (1S,8R,11S,12S,13R,14S)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyltetracyclo[6.5.1.11,5.05,14]pentadecan-4-one is C=C[C@]1(C)CC[C@]2(C)C(C)CC34C[C@@](CCC3=O)([C@@H]42)[C@@H](C)[C@@H]1O.
What is the InChIKey of (1S,8R,11S,12S,13R,14S)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyltetracyclo[6.5.1.11,5.05,14]pentadecan-4-one?
The InChIKey is OJMXRRMLYHSCKG-KYVMEIJZSA-N. The full InChI is InChI=1S/C21H32O2/c1-6-18(4)9-10-19(5)13(2)11-21-12-20(17(19)21,8-7-15(21)22)14(3)16(18)23/h6,13-14,16-17,23H,1,7-12H2,2-5H3/t13?,14-,16-,17-,18+,19+,20+,21?/m0/s1.
What are the key properties of (1S,8R,11S,12S,13R,14S)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyltetracyclo[6.5.1.11,5.05,14]pentadecan-4-one?
(1S,8R,11S,12S,13R,14S)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyltetracyclo[6.5.1.11,5.05,14]pentadecan-4-one has a molecular weight of 316.49 g/mol, XLogP of 4.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,11S,12S,13R,14S)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyltetracyclo[6.5.1.11,5.05,14]pentadecan-4-one is sourced from PubChem (CID 89358679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).