(1S,10R,12S,13S)-12-hydroxy-13-methyltetracyclo[11.2.1.01,10.02,7]hexadeca-2,4,6-trien-8-one

C17H20O2 — CID 15818527

IUPAC(1S,10R,12S,13S)-12-hydroxy-13-methyltetracyclo[11.2.1.01,10.02,7]hexadeca-2,4,6-trien-8-one
SMILESC[C@]12CC[C@@]3(C1)c1ccccc1C(=O)C[C@H]3C[C@@H]2O
InChIInChI=1S/C17H20O2/c1-16-6-7-17(10-16)11(9-15(16)19)8-14(18)12-4-2-3-5-13(12)17/h2-5,11,15,19H,6-10H2,1H3/t11-,15-,16-,17-/m0/s1
InChIKeyFHQQRXDJRDBOCA-SPOWBLRKSA-N
MW256.34 g/mol
LogP3.08
Rot. Bonds

About (1S,10R,12S,13S)-12-hydroxy-13-methyltetracyclo[11.2.1.01,10.02,7]hexadeca-2,4,6-trien-8-one

(1S,10R,12S,13S)-12-hydroxy-13-methyltetracyclo[11.2.1.01,10.02,7]hexadeca-2,4,6-trien-8-one (PubChem CID 15818527) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is (1S,10R,12S,13S)-12-hydroxy-13-methyltetracyclo[11.2.1.01,10.02,7]hexadeca-2,4,6-trien-8-one.

Molecular Properties

Compound Name(1S,10R,12S,13S)-12-hydroxy-13-methyltetracyclo[11.2.1.01,10.02,7]hexadeca-2,4,6-trien-8-one
PubChem CID15818527
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name(1S,10R,12S,13S)-12-hydroxy-13-methyltetracyclo[11.2.1.01,10.02,7]hexadeca-2,4,6-trien-8-one
SMILESC[C@]12CC[C@@]3(C1)c1ccccc1C(=O)C[C@H]3C[C@@H]2O
InChIInChI=1S/C17H20O2/c1-16-6-7-17(10-16)11(9-15(16)19)8-14(18)12-4-2-3-5-13(12)17/h2-5,11,15,19H,6-10H2,1H3/t11-,15-,16-,17-/m0/s1
InChIKeyFHQQRXDJRDBOCA-SPOWBLRKSA-N
XLogP3.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,10R,12S,13S)-12-hydroxy-13-methyltetracyclo[11.2.1.01,10.02,7]hexadeca-2,4,6-trien-8-one?
The IUPAC name of (1S,10R,12S,13S)-12-hydroxy-13-methyltetracyclo[11.2.1.01,10.02,7]hexadeca-2,4,6-trien-8-one (CID 15818527) is (1S,10R,12S,13S)-12-hydroxy-13-methyltetracyclo[11.2.1.01,10.02,7]hexadeca-2,4,6-trien-8-one.
What is the SMILES notation for (1S,10R,12S,13S)-12-hydroxy-13-methyltetracyclo[11.2.1.01,10.02,7]hexadeca-2,4,6-trien-8-one?
The canonical SMILES for (1S,10R,12S,13S)-12-hydroxy-13-methyltetracyclo[11.2.1.01,10.02,7]hexadeca-2,4,6-trien-8-one is C[C@]12CC[C@@]3(C1)c1ccccc1C(=O)C[C@H]3C[C@@H]2O.
What is the InChIKey of (1S,10R,12S,13S)-12-hydroxy-13-methyltetracyclo[11.2.1.01,10.02,7]hexadeca-2,4,6-trien-8-one?
The InChIKey is FHQQRXDJRDBOCA-SPOWBLRKSA-N. The full InChI is InChI=1S/C17H20O2/c1-16-6-7-17(10-16)11(9-15(16)19)8-14(18)12-4-2-3-5-13(12)17/h2-5,11,15,19H,6-10H2,1H3/t11-,15-,16-,17-/m0/s1.
What are the key properties of (1S,10R,12S,13S)-12-hydroxy-13-methyltetracyclo[11.2.1.01,10.02,7]hexadeca-2,4,6-trien-8-one?
(1S,10R,12S,13S)-12-hydroxy-13-methyltetracyclo[11.2.1.01,10.02,7]hexadeca-2,4,6-trien-8-one has a molecular weight of 256.34 g/mol, XLogP of 3.08, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,12S,13S)-12-hydroxy-13-methyltetracyclo[11.2.1.01,10.02,7]hexadeca-2,4,6-trien-8-one is sourced from PubChem (CID 15818527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).