(1S,6R,8S,9S,11R,13S,14S)-4,8,14,15,15-pentamethyltetracyclo[9.3.1.01,9.05,8]pentadec-4-ene-6,13-diol

C20H32O2 — CID 156582058

IUPAC(1S,6R,8S,9S,11R,13S,14S)-4,8,14,15,15-pentamethyltetracyclo[9.3.1.01,9.05,8]pentadec-4-ene-6,13-diol
SMILESCC1=C2[C@H](O)C[C@@]2(C)[C@@H]2C[C@@H]3C[C@H](O)[C@@H](C)[C@@]2(CC1)C3(C)C
InChIInChI=1S/C20H32O2/c1-11-6-7-20-12(2)14(21)8-13(18(20,3)4)9-16(20)19(5)10-15(22)17(11)19/h12-16,21-22H,6-10H2,1-5H3/t12-,13+,14+,15-,16+,19+,20-/m1/s1
InChIKeyCPAOSCNVALWAGK-YKVXWXDXSA-N
MW304.47 g/mol
LogP3.92
Rot. Bonds

About (1S,6R,8S,9S,11R,13S,14S)-4,8,14,15,15-pentamethyltetracyclo[9.3.1.01,9.05,8]pentadec-4-ene-6,13-diol

(1S,6R,8S,9S,11R,13S,14S)-4,8,14,15,15-pentamethyltetracyclo[9.3.1.01,9.05,8]pentadec-4-ene-6,13-diol (PubChem CID 156582058) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1S,6R,8S,9S,11R,13S,14S)-4,8,14,15,15-pentamethyltetracyclo[9.3.1.01,9.05,8]pentadec-4-ene-6,13-diol.

Molecular Properties

Compound Name(1S,6R,8S,9S,11R,13S,14S)-4,8,14,15,15-pentamethyltetracyclo[9.3.1.01,9.05,8]pentadec-4-ene-6,13-diol
PubChem CID156582058
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1S,6R,8S,9S,11R,13S,14S)-4,8,14,15,15-pentamethyltetracyclo[9.3.1.01,9.05,8]pentadec-4-ene-6,13-diol
SMILESCC1=C2[C@H](O)C[C@@]2(C)[C@@H]2C[C@@H]3C[C@H](O)[C@@H](C)[C@@]2(CC1)C3(C)C
InChIInChI=1S/C20H32O2/c1-11-6-7-20-12(2)14(21)8-13(18(20,3)4)9-16(20)19(5)10-15(22)17(11)19/h12-16,21-22H,6-10H2,1-5H3/t12-,13+,14+,15-,16+,19+,20-/m1/s1
InChIKeyCPAOSCNVALWAGK-YKVXWXDXSA-N
XLogP3.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,6R,8S,9S,11R,13S,14S)-4,8,14,15,15-pentamethyltetracyclo[9.3.1.01,9.05,8]pentadec-4-ene-6,13-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,8S,9S,11R,13S,14S)-4,8,14,15,15-pentamethyltetracyclo[9.3.1.01,9.05,8]pentadec-4-ene-6,13-diol?
The IUPAC name of (1S,6R,8S,9S,11R,13S,14S)-4,8,14,15,15-pentamethyltetracyclo[9.3.1.01,9.05,8]pentadec-4-ene-6,13-diol (CID 156582058) is (1S,6R,8S,9S,11R,13S,14S)-4,8,14,15,15-pentamethyltetracyclo[9.3.1.01,9.05,8]pentadec-4-ene-6,13-diol.
What is the SMILES notation for (1S,6R,8S,9S,11R,13S,14S)-4,8,14,15,15-pentamethyltetracyclo[9.3.1.01,9.05,8]pentadec-4-ene-6,13-diol?
The canonical SMILES for (1S,6R,8S,9S,11R,13S,14S)-4,8,14,15,15-pentamethyltetracyclo[9.3.1.01,9.05,8]pentadec-4-ene-6,13-diol is CC1=C2[C@H](O)C[C@@]2(C)[C@@H]2C[C@@H]3C[C@H](O)[C@@H](C)[C@@]2(CC1)C3(C)C.
What is the InChIKey of (1S,6R,8S,9S,11R,13S,14S)-4,8,14,15,15-pentamethyltetracyclo[9.3.1.01,9.05,8]pentadec-4-ene-6,13-diol?
The InChIKey is CPAOSCNVALWAGK-YKVXWXDXSA-N. The full InChI is InChI=1S/C20H32O2/c1-11-6-7-20-12(2)14(21)8-13(18(20,3)4)9-16(20)19(5)10-15(22)17(11)19/h12-16,21-22H,6-10H2,1-5H3/t12-,13+,14+,15-,16+,19+,20-/m1/s1.
What are the key properties of (1S,6R,8S,9S,11R,13S,14S)-4,8,14,15,15-pentamethyltetracyclo[9.3.1.01,9.05,8]pentadec-4-ene-6,13-diol?
(1S,6R,8S,9S,11R,13S,14S)-4,8,14,15,15-pentamethyltetracyclo[9.3.1.01,9.05,8]pentadec-4-ene-6,13-diol has a molecular weight of 304.47 g/mol, XLogP of 3.92, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,8S,9S,11R,13S,14S)-4,8,14,15,15-pentamethyltetracyclo[9.3.1.01,9.05,8]pentadec-4-ene-6,13-diol is sourced from PubChem (CID 156582058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).