(1S,3R,7S,8S)-7-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-9-one

C20H30O2 — CID 135018829

IUPAC(1S,3R,7S,8S)-7-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-9-one
SMILESC=C1CC[C@H](O)[C@@]2(C)C(=O)CC3=C(C)CC[C@@H](C[C@H]12)C3(C)C
InChIInChI=1S/C20H30O2/c1-12-6-8-14-10-16-13(2)7-9-17(21)20(16,5)18(22)11-15(12)19(14,3)4/h14,16-17,21H,2,6-11H2,1,3-5H3/t14-,16+,17-,20-/m0/s1
InChIKeyPZCBAUYWFALTJK-FORWCCJISA-N
MW302.46 g/mol
LogP4.44
Rot. Bonds

About (1S,3R,7S,8S)-7-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-9-one

(1S,3R,7S,8S)-7-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-9-one (PubChem CID 135018829) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1S,3R,7S,8S)-7-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-9-one.

Molecular Properties

Compound Name(1S,3R,7S,8S)-7-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-9-one
PubChem CID135018829
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1S,3R,7S,8S)-7-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-9-one
SMILESC=C1CC[C@H](O)[C@@]2(C)C(=O)CC3=C(C)CC[C@@H](C[C@H]12)C3(C)C
InChIInChI=1S/C20H30O2/c1-12-6-8-14-10-16-13(2)7-9-17(21)20(16,5)18(22)11-15(12)19(14,3)4/h14,16-17,21H,2,6-11H2,1,3-5H3/t14-,16+,17-,20-/m0/s1
InChIKeyPZCBAUYWFALTJK-FORWCCJISA-N
XLogP4.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,7S,8S)-7-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-9-one?
The IUPAC name of (1S,3R,7S,8S)-7-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-9-one (CID 135018829) is (1S,3R,7S,8S)-7-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-9-one.
What is the SMILES notation for (1S,3R,7S,8S)-7-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-9-one?
The canonical SMILES for (1S,3R,7S,8S)-7-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-9-one is C=C1CC[C@H](O)[C@@]2(C)C(=O)CC3=C(C)CC[C@@H](C[C@H]12)C3(C)C.
What is the InChIKey of (1S,3R,7S,8S)-7-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-9-one?
The InChIKey is PZCBAUYWFALTJK-FORWCCJISA-N. The full InChI is InChI=1S/C20H30O2/c1-12-6-8-14-10-16-13(2)7-9-17(21)20(16,5)18(22)11-15(12)19(14,3)4/h14,16-17,21H,2,6-11H2,1,3-5H3/t14-,16+,17-,20-/m0/s1.
What are the key properties of (1S,3R,7S,8S)-7-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-9-one?
(1S,3R,7S,8S)-7-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-9-one has a molecular weight of 302.46 g/mol, XLogP of 4.44, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7S,8S)-7-hydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-9-one is sourced from PubChem (CID 135018829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).