(1R,2R,9S,11S,12S,13R,15S)-1-hydroxy-12-methoxy-2,5,5,9,13-pentamethyltetracyclo[7.6.0.02,6.011,15]pentadeca-3,6-dien-8-one

C21H30O3 — CID 10687888

IUPAC(1R,2R,9S,11S,12S,13R,15S)-1-hydroxy-12-methoxy-2,5,5,9,13-pentamethyltetracyclo[7.6.0.02,6.011,15]pentadeca-3,6-dien-8-one
SMILESCO[C@@H]1[C@H]2C[C@]3(C)C(=O)C=C4C(C)(C)C=C[C@@]4(C)[C@]3(O)[C@H]2C[C@H]1C
InChIInChI=1S/C21H30O3/c1-12-9-14-13(17(12)24-6)11-20(5)16(22)10-15-18(2,3)7-8-19(15,4)21(14,20)23/h7-8,10,12-14,17,23H,9,11H2,1-6H3/t12-,13+,14+,17+,19-,20-,21-/m1/s1
InChIKeyJYZUEIQTWWMHGZ-UQHPAYTDSA-N
MW330.47 g/mol
LogP3.53
Rot. Bonds1

About (1R,2R,9S,11S,12S,13R,15S)-1-hydroxy-12-methoxy-2,5,5,9,13-pentamethyltetracyclo[7.6.0.02,6.011,15]pentadeca-3,6-dien-8-one

(1R,2R,9S,11S,12S,13R,15S)-1-hydroxy-12-methoxy-2,5,5,9,13-pentamethyltetracyclo[7.6.0.02,6.011,15]pentadeca-3,6-dien-8-one (PubChem CID 10687888) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (1R,2R,9S,11S,12S,13R,15S)-1-hydroxy-12-methoxy-2,5,5,9,13-pentamethyltetracyclo[7.6.0.02,6.011,15]pentadeca-3,6-dien-8-one.

Molecular Properties

Compound Name(1R,2R,9S,11S,12S,13R,15S)-1-hydroxy-12-methoxy-2,5,5,9,13-pentamethyltetracyclo[7.6.0.02,6.011,15]pentadeca-3,6-dien-8-one
PubChem CID10687888
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(1R,2R,9S,11S,12S,13R,15S)-1-hydroxy-12-methoxy-2,5,5,9,13-pentamethyltetracyclo[7.6.0.02,6.011,15]pentadeca-3,6-dien-8-one
SMILESCO[C@@H]1[C@H]2C[C@]3(C)C(=O)C=C4C(C)(C)C=C[C@@]4(C)[C@]3(O)[C@H]2C[C@H]1C
InChIInChI=1S/C21H30O3/c1-12-9-14-13(17(12)24-6)11-20(5)16(22)10-15-18(2,3)7-8-19(15,4)21(14,20)23/h7-8,10,12-14,17,23H,9,11H2,1-6H3/t12-,13+,14+,17+,19-,20-,21-/m1/s1
InChIKeyJYZUEIQTWWMHGZ-UQHPAYTDSA-N
XLogP3.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,9S,11S,12S,13R,15S)-1-hydroxy-12-methoxy-2,5,5,9,13-pentamethyltetracyclo[7.6.0.02,6.011,15]pentadeca-3,6-dien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,9S,11S,12S,13R,15S)-1-hydroxy-12-methoxy-2,5,5,9,13-pentamethyltetracyclo[7.6.0.02,6.011,15]pentadeca-3,6-dien-8-one?
The IUPAC name of (1R,2R,9S,11S,12S,13R,15S)-1-hydroxy-12-methoxy-2,5,5,9,13-pentamethyltetracyclo[7.6.0.02,6.011,15]pentadeca-3,6-dien-8-one (CID 10687888) is (1R,2R,9S,11S,12S,13R,15S)-1-hydroxy-12-methoxy-2,5,5,9,13-pentamethyltetracyclo[7.6.0.02,6.011,15]pentadeca-3,6-dien-8-one.
What is the SMILES notation for (1R,2R,9S,11S,12S,13R,15S)-1-hydroxy-12-methoxy-2,5,5,9,13-pentamethyltetracyclo[7.6.0.02,6.011,15]pentadeca-3,6-dien-8-one?
The canonical SMILES for (1R,2R,9S,11S,12S,13R,15S)-1-hydroxy-12-methoxy-2,5,5,9,13-pentamethyltetracyclo[7.6.0.02,6.011,15]pentadeca-3,6-dien-8-one is CO[C@@H]1[C@H]2C[C@]3(C)C(=O)C=C4C(C)(C)C=C[C@@]4(C)[C@]3(O)[C@H]2C[C@H]1C.
What is the InChIKey of (1R,2R,9S,11S,12S,13R,15S)-1-hydroxy-12-methoxy-2,5,5,9,13-pentamethyltetracyclo[7.6.0.02,6.011,15]pentadeca-3,6-dien-8-one?
The InChIKey is JYZUEIQTWWMHGZ-UQHPAYTDSA-N. The full InChI is InChI=1S/C21H30O3/c1-12-9-14-13(17(12)24-6)11-20(5)16(22)10-15-18(2,3)7-8-19(15,4)21(14,20)23/h7-8,10,12-14,17,23H,9,11H2,1-6H3/t12-,13+,14+,17+,19-,20-,21-/m1/s1.
What are the key properties of (1R,2R,9S,11S,12S,13R,15S)-1-hydroxy-12-methoxy-2,5,5,9,13-pentamethyltetracyclo[7.6.0.02,6.011,15]pentadeca-3,6-dien-8-one?
(1R,2R,9S,11S,12S,13R,15S)-1-hydroxy-12-methoxy-2,5,5,9,13-pentamethyltetracyclo[7.6.0.02,6.011,15]pentadeca-3,6-dien-8-one has a molecular weight of 330.47 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,9S,11S,12S,13R,15S)-1-hydroxy-12-methoxy-2,5,5,9,13-pentamethyltetracyclo[7.6.0.02,6.011,15]pentadeca-3,6-dien-8-one is sourced from PubChem (CID 10687888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).