(1S,12S,13S)-12-hydroxy-13-methyltetracyclo[11.2.1.01,10.02,7]hexadeca-2,4,6,9-tetraen-8-one

C17H18O2 — CID 15818525

IUPAC(1S,12S,13S)-12-hydroxy-13-methyltetracyclo[11.2.1.01,10.02,7]hexadeca-2,4,6,9-tetraen-8-one
SMILESC[C@]12CC[C@]3(C1)C(=CC(=O)c1ccccc13)C[C@@H]2O
InChIInChI=1S/C17H18O2/c1-16-6-7-17(10-16)11(9-15(16)19)8-14(18)12-4-2-3-5-13(12)17/h2-5,8,15,19H,6-7,9-10H2,1H3/t15-,16-,17-/m0/s1
InChIKeyYHXXRUKKXLZIEV-ULQDDVLXSA-N
MW254.33 g/mol
LogP3.00
Rot. Bonds

About (1S,12S,13S)-12-hydroxy-13-methyltetracyclo[11.2.1.01,10.02,7]hexadeca-2,4,6,9-tetraen-8-one

(1S,12S,13S)-12-hydroxy-13-methyltetracyclo[11.2.1.01,10.02,7]hexadeca-2,4,6,9-tetraen-8-one (PubChem CID 15818525) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is (1S,12S,13S)-12-hydroxy-13-methyltetracyclo[11.2.1.01,10.02,7]hexadeca-2,4,6,9-tetraen-8-one.

Molecular Properties

Compound Name(1S,12S,13S)-12-hydroxy-13-methyltetracyclo[11.2.1.01,10.02,7]hexadeca-2,4,6,9-tetraen-8-one
PubChem CID15818525
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name(1S,12S,13S)-12-hydroxy-13-methyltetracyclo[11.2.1.01,10.02,7]hexadeca-2,4,6,9-tetraen-8-one
SMILESC[C@]12CC[C@]3(C1)C(=CC(=O)c1ccccc13)C[C@@H]2O
InChIInChI=1S/C17H18O2/c1-16-6-7-17(10-16)11(9-15(16)19)8-14(18)12-4-2-3-5-13(12)17/h2-5,8,15,19H,6-7,9-10H2,1H3/t15-,16-,17-/m0/s1
InChIKeyYHXXRUKKXLZIEV-ULQDDVLXSA-N
XLogP3.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,12S,13S)-12-hydroxy-13-methyltetracyclo[11.2.1.01,10.02,7]hexadeca-2,4,6,9-tetraen-8-one?
The IUPAC name of (1S,12S,13S)-12-hydroxy-13-methyltetracyclo[11.2.1.01,10.02,7]hexadeca-2,4,6,9-tetraen-8-one (CID 15818525) is (1S,12S,13S)-12-hydroxy-13-methyltetracyclo[11.2.1.01,10.02,7]hexadeca-2,4,6,9-tetraen-8-one.
What is the SMILES notation for (1S,12S,13S)-12-hydroxy-13-methyltetracyclo[11.2.1.01,10.02,7]hexadeca-2,4,6,9-tetraen-8-one?
The canonical SMILES for (1S,12S,13S)-12-hydroxy-13-methyltetracyclo[11.2.1.01,10.02,7]hexadeca-2,4,6,9-tetraen-8-one is C[C@]12CC[C@]3(C1)C(=CC(=O)c1ccccc13)C[C@@H]2O.
What is the InChIKey of (1S,12S,13S)-12-hydroxy-13-methyltetracyclo[11.2.1.01,10.02,7]hexadeca-2,4,6,9-tetraen-8-one?
The InChIKey is YHXXRUKKXLZIEV-ULQDDVLXSA-N. The full InChI is InChI=1S/C17H18O2/c1-16-6-7-17(10-16)11(9-15(16)19)8-14(18)12-4-2-3-5-13(12)17/h2-5,8,15,19H,6-7,9-10H2,1H3/t15-,16-,17-/m0/s1.
What are the key properties of (1S,12S,13S)-12-hydroxy-13-methyltetracyclo[11.2.1.01,10.02,7]hexadeca-2,4,6,9-tetraen-8-one?
(1S,12S,13S)-12-hydroxy-13-methyltetracyclo[11.2.1.01,10.02,7]hexadeca-2,4,6,9-tetraen-8-one has a molecular weight of 254.33 g/mol, XLogP of 3.00, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S,13S)-12-hydroxy-13-methyltetracyclo[11.2.1.01,10.02,7]hexadeca-2,4,6,9-tetraen-8-one is sourced from PubChem (CID 15818525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).