(1S,6S,8R,12S,13R)-12-hydroxy-7,7,14,14-tetramethylpentacyclo[11.1.1.16,8.02,11.05,10]hexadeca-2(11),3,5(10)-trien-9-one

C20H24O2 — CID 10637700

IUPAC(1S,6S,8R,12S,13R)-12-hydroxy-7,7,14,14-tetramethylpentacyclo[11.1.1.16,8.02,11.05,10]hexadeca-2(11),3,5(10)-trien-9-one
SMILESCC1(C)[C@@H]2C[C@H]1C(=O)c1c2ccc2c1[C@@H](O)[C@@H]1C[C@H]2C1(C)C
InChIInChI=1S/C20H24O2/c1-19(2)11-7-13(19)17(21)15-9(11)5-6-10-12-8-14(20(12,3)4)18(22)16(10)15/h5-6,11-14,17,21H,7-8H2,1-4H3/t11-,12-,13+,14+,17+/m1/s1
InChIKeyKDUJQKCPUWCTQO-QDEPRCCBSA-N
MW296.41 g/mol
LogP4.19
Rot. Bonds

About (1S,6S,8R,12S,13R)-12-hydroxy-7,7,14,14-tetramethylpentacyclo[11.1.1.16,8.02,11.05,10]hexadeca-2(11),3,5(10)-trien-9-one

(1S,6S,8R,12S,13R)-12-hydroxy-7,7,14,14-tetramethylpentacyclo[11.1.1.16,8.02,11.05,10]hexadeca-2(11),3,5(10)-trien-9-one (PubChem CID 10637700) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is (1S,6S,8R,12S,13R)-12-hydroxy-7,7,14,14-tetramethylpentacyclo[11.1.1.16,8.02,11.05,10]hexadeca-2(11),3,5(10)-trien-9-one.

Molecular Properties

Compound Name(1S,6S,8R,12S,13R)-12-hydroxy-7,7,14,14-tetramethylpentacyclo[11.1.1.16,8.02,11.05,10]hexadeca-2(11),3,5(10)-trien-9-one
PubChem CID10637700
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name(1S,6S,8R,12S,13R)-12-hydroxy-7,7,14,14-tetramethylpentacyclo[11.1.1.16,8.02,11.05,10]hexadeca-2(11),3,5(10)-trien-9-one
SMILESCC1(C)[C@@H]2C[C@H]1C(=O)c1c2ccc2c1[C@@H](O)[C@@H]1C[C@H]2C1(C)C
InChIInChI=1S/C20H24O2/c1-19(2)11-7-13(19)17(21)15-9(11)5-6-10-12-8-14(20(12,3)4)18(22)16(10)15/h5-6,11-14,17,21H,7-8H2,1-4H3/t11-,12-,13+,14+,17+/m1/s1
InChIKeyKDUJQKCPUWCTQO-QDEPRCCBSA-N
XLogP4.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,6S,8R,12S,13R)-12-hydroxy-7,7,14,14-tetramethylpentacyclo[11.1.1.16,8.02,11.05,10]hexadeca-2(11),3,5(10)-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,8R,12S,13R)-12-hydroxy-7,7,14,14-tetramethylpentacyclo[11.1.1.16,8.02,11.05,10]hexadeca-2(11),3,5(10)-trien-9-one?
The IUPAC name of (1S,6S,8R,12S,13R)-12-hydroxy-7,7,14,14-tetramethylpentacyclo[11.1.1.16,8.02,11.05,10]hexadeca-2(11),3,5(10)-trien-9-one (CID 10637700) is (1S,6S,8R,12S,13R)-12-hydroxy-7,7,14,14-tetramethylpentacyclo[11.1.1.16,8.02,11.05,10]hexadeca-2(11),3,5(10)-trien-9-one.
What is the SMILES notation for (1S,6S,8R,12S,13R)-12-hydroxy-7,7,14,14-tetramethylpentacyclo[11.1.1.16,8.02,11.05,10]hexadeca-2(11),3,5(10)-trien-9-one?
The canonical SMILES for (1S,6S,8R,12S,13R)-12-hydroxy-7,7,14,14-tetramethylpentacyclo[11.1.1.16,8.02,11.05,10]hexadeca-2(11),3,5(10)-trien-9-one is CC1(C)[C@@H]2C[C@H]1C(=O)c1c2ccc2c1[C@@H](O)[C@@H]1C[C@H]2C1(C)C.
What is the InChIKey of (1S,6S,8R,12S,13R)-12-hydroxy-7,7,14,14-tetramethylpentacyclo[11.1.1.16,8.02,11.05,10]hexadeca-2(11),3,5(10)-trien-9-one?
The InChIKey is KDUJQKCPUWCTQO-QDEPRCCBSA-N. The full InChI is InChI=1S/C20H24O2/c1-19(2)11-7-13(19)17(21)15-9(11)5-6-10-12-8-14(20(12,3)4)18(22)16(10)15/h5-6,11-14,17,21H,7-8H2,1-4H3/t11-,12-,13+,14+,17+/m1/s1.
What are the key properties of (1S,6S,8R,12S,13R)-12-hydroxy-7,7,14,14-tetramethylpentacyclo[11.1.1.16,8.02,11.05,10]hexadeca-2(11),3,5(10)-trien-9-one?
(1S,6S,8R,12S,13R)-12-hydroxy-7,7,14,14-tetramethylpentacyclo[11.1.1.16,8.02,11.05,10]hexadeca-2(11),3,5(10)-trien-9-one has a molecular weight of 296.41 g/mol, XLogP of 4.19, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,8R,12S,13R)-12-hydroxy-7,7,14,14-tetramethylpentacyclo[11.1.1.16,8.02,11.05,10]hexadeca-2(11),3,5(10)-trien-9-one is sourced from PubChem (CID 10637700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).