(1R,9S,12S)-9-hydroxy-4-methoxytetracyclo[7.6.0.01,12.03,8]pentadeca-3(8),4,6-trien-2-one

C16H18O3 — CID 102510368

IUPAC(1R,9S,12S)-9-hydroxy-4-methoxytetracyclo[7.6.0.01,12.03,8]pentadeca-3(8),4,6-trien-2-one
SMILESCOc1cccc2c1C(=O)[C@]13CCC[C@H]1CC[C@]23O
InChIInChI=1S/C16H18O3/c1-19-12-6-2-5-11-13(12)14(17)15-8-3-4-10(15)7-9-16(11,15)18/h2,5-6,10,18H,3-4,7-9H2,1H3/t10-,15-,16-/m0/s1
InChIKeyHNFUAXCPOINKKY-HNHYXYPQSA-N
MW258.32 g/mol
LogP2.66
Rot. Bonds1

About (1R,9S,12S)-9-hydroxy-4-methoxytetracyclo[7.6.0.01,12.03,8]pentadeca-3(8),4,6-trien-2-one

(1R,9S,12S)-9-hydroxy-4-methoxytetracyclo[7.6.0.01,12.03,8]pentadeca-3(8),4,6-trien-2-one (PubChem CID 102510368) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is (1R,9S,12S)-9-hydroxy-4-methoxytetracyclo[7.6.0.01,12.03,8]pentadeca-3(8),4,6-trien-2-one.

Molecular Properties

Compound Name(1R,9S,12S)-9-hydroxy-4-methoxytetracyclo[7.6.0.01,12.03,8]pentadeca-3(8),4,6-trien-2-one
PubChem CID102510368
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name(1R,9S,12S)-9-hydroxy-4-methoxytetracyclo[7.6.0.01,12.03,8]pentadeca-3(8),4,6-trien-2-one
SMILESCOc1cccc2c1C(=O)[C@]13CCC[C@H]1CC[C@]23O
InChIInChI=1S/C16H18O3/c1-19-12-6-2-5-11-13(12)14(17)15-8-3-4-10(15)7-9-16(11,15)18/h2,5-6,10,18H,3-4,7-9H2,1H3/t10-,15-,16-/m0/s1
InChIKeyHNFUAXCPOINKKY-HNHYXYPQSA-N
XLogP2.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,12S)-9-hydroxy-4-methoxytetracyclo[7.6.0.01,12.03,8]pentadeca-3(8),4,6-trien-2-one?
The IUPAC name of (1R,9S,12S)-9-hydroxy-4-methoxytetracyclo[7.6.0.01,12.03,8]pentadeca-3(8),4,6-trien-2-one (CID 102510368) is (1R,9S,12S)-9-hydroxy-4-methoxytetracyclo[7.6.0.01,12.03,8]pentadeca-3(8),4,6-trien-2-one.
What is the SMILES notation for (1R,9S,12S)-9-hydroxy-4-methoxytetracyclo[7.6.0.01,12.03,8]pentadeca-3(8),4,6-trien-2-one?
The canonical SMILES for (1R,9S,12S)-9-hydroxy-4-methoxytetracyclo[7.6.0.01,12.03,8]pentadeca-3(8),4,6-trien-2-one is COc1cccc2c1C(=O)[C@]13CCC[C@H]1CC[C@]23O.
What is the InChIKey of (1R,9S,12S)-9-hydroxy-4-methoxytetracyclo[7.6.0.01,12.03,8]pentadeca-3(8),4,6-trien-2-one?
The InChIKey is HNFUAXCPOINKKY-HNHYXYPQSA-N. The full InChI is InChI=1S/C16H18O3/c1-19-12-6-2-5-11-13(12)14(17)15-8-3-4-10(15)7-9-16(11,15)18/h2,5-6,10,18H,3-4,7-9H2,1H3/t10-,15-,16-/m0/s1.
What are the key properties of (1R,9S,12S)-9-hydroxy-4-methoxytetracyclo[7.6.0.01,12.03,8]pentadeca-3(8),4,6-trien-2-one?
(1R,9S,12S)-9-hydroxy-4-methoxytetracyclo[7.6.0.01,12.03,8]pentadeca-3(8),4,6-trien-2-one has a molecular weight of 258.32 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,12S)-9-hydroxy-4-methoxytetracyclo[7.6.0.01,12.03,8]pentadeca-3(8),4,6-trien-2-one is sourced from PubChem (CID 102510368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).