(15R)-6-hydroxy-8-(hydroxymethyl)-4,12,12,14,15-pentamethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one

C21H30O3 — CID 164563449

IUPAC(15R)-6-hydroxy-8-(hydroxymethyl)-4,12,12,14,15-pentamethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
SMILESCC1=CC2C3C(C)C(C)C4C(C3C=C(CO)CC2(O)C1=O)C4(C)C
InChIInChI=1S/C21H30O3/c1-10-6-15-16-11(2)12(3)17-18(20(17,4)5)14(16)7-13(9-22)8-21(15,24)19(10)23/h6-7,11-12,14-18,22,24H,8-9H2,1-5H3
InChIKeyKCRBBTFBHQBRGE-UHFFFAOYSA-N
MW330.47 g/mol
LogP2.98
Rot. Bonds1

About (15R)-6-hydroxy-8-(hydroxymethyl)-4,12,12,14,15-pentamethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one

(15R)-6-hydroxy-8-(hydroxymethyl)-4,12,12,14,15-pentamethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one (PubChem CID 164563449) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (15R)-6-hydroxy-8-(hydroxymethyl)-4,12,12,14,15-pentamethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one.

Molecular Properties

Compound Name(15R)-6-hydroxy-8-(hydroxymethyl)-4,12,12,14,15-pentamethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
PubChem CID164563449
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(15R)-6-hydroxy-8-(hydroxymethyl)-4,12,12,14,15-pentamethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
SMILESCC1=CC2C3C(C)C(C)C4C(C3C=C(CO)CC2(O)C1=O)C4(C)C
InChIInChI=1S/C21H30O3/c1-10-6-15-16-11(2)12(3)17-18(20(17,4)5)14(16)7-13(9-22)8-21(15,24)19(10)23/h6-7,11-12,14-18,22,24H,8-9H2,1-5H3
InChIKeyKCRBBTFBHQBRGE-UHFFFAOYSA-N
XLogP2.98
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (15R)-6-hydroxy-8-(hydroxymethyl)-4,12,12,14,15-pentamethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one?
The IUPAC name of (15R)-6-hydroxy-8-(hydroxymethyl)-4,12,12,14,15-pentamethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one (CID 164563449) is (15R)-6-hydroxy-8-(hydroxymethyl)-4,12,12,14,15-pentamethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one.
What is the SMILES notation for (15R)-6-hydroxy-8-(hydroxymethyl)-4,12,12,14,15-pentamethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one?
The canonical SMILES for (15R)-6-hydroxy-8-(hydroxymethyl)-4,12,12,14,15-pentamethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one is CC1=CC2C3C(C)C(C)C4C(C3C=C(CO)CC2(O)C1=O)C4(C)C.
What is the InChIKey of (15R)-6-hydroxy-8-(hydroxymethyl)-4,12,12,14,15-pentamethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one?
The InChIKey is KCRBBTFBHQBRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3/c1-10-6-15-16-11(2)12(3)17-18(20(17,4)5)14(16)7-13(9-22)8-21(15,24)19(10)23/h6-7,11-12,14-18,22,24H,8-9H2,1-5H3.
What are the key properties of (15R)-6-hydroxy-8-(hydroxymethyl)-4,12,12,14,15-pentamethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one?
(15R)-6-hydroxy-8-(hydroxymethyl)-4,12,12,14,15-pentamethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one has a molecular weight of 330.47 g/mol, XLogP of 2.98, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (15R)-6-hydroxy-8-(hydroxymethyl)-4,12,12,14,15-pentamethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one is sourced from PubChem (CID 164563449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).