(3R,6R)-6-cyclopentyl-3-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol

C17H30O2 — CID 170527431

IUPAC(3R,6R)-6-cyclopentyl-3-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol
SMILESC[C@@H]1CCC2CCC[C@H](C3CCCC3)C(O)C2C1O
InChIInChI=1S/C17H30O2/c1-11-9-10-13-7-4-8-14(12-5-2-3-6-12)17(19)15(13)16(11)18/h11-19H,2-10H2,1H3/t11-,13?,14-,15?,16?,17?/m1/s1
InChIKeyCNZRSXJVYBXMOP-XZJFDMMHSA-N
MW266.42 g/mol
LogP3.36
Rot. Bonds1

About (3R,6R)-6-cyclopentyl-3-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol

(3R,6R)-6-cyclopentyl-3-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol (PubChem CID 170527431) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is (3R,6R)-6-cyclopentyl-3-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol.

Molecular Properties

Compound Name(3R,6R)-6-cyclopentyl-3-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol
PubChem CID170527431
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name(3R,6R)-6-cyclopentyl-3-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol
SMILESC[C@@H]1CCC2CCC[C@H](C3CCCC3)C(O)C2C1O
InChIInChI=1S/C17H30O2/c1-11-9-10-13-7-4-8-14(12-5-2-3-6-12)17(19)15(13)16(11)18/h11-19H,2-10H2,1H3/t11-,13?,14-,15?,16?,17?/m1/s1
InChIKeyCNZRSXJVYBXMOP-XZJFDMMHSA-N
XLogP3.36
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3R,6R)-6-cyclopentyl-3-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-cyclopentyl-3-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol?
The IUPAC name of (3R,6R)-6-cyclopentyl-3-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol (CID 170527431) is (3R,6R)-6-cyclopentyl-3-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol.
What is the SMILES notation for (3R,6R)-6-cyclopentyl-3-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol?
The canonical SMILES for (3R,6R)-6-cyclopentyl-3-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol is C[C@@H]1CCC2CCC[C@H](C3CCCC3)C(O)C2C1O.
What is the InChIKey of (3R,6R)-6-cyclopentyl-3-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol?
The InChIKey is CNZRSXJVYBXMOP-XZJFDMMHSA-N. The full InChI is InChI=1S/C17H30O2/c1-11-9-10-13-7-4-8-14(12-5-2-3-6-12)17(19)15(13)16(11)18/h11-19H,2-10H2,1H3/t11-,13?,14-,15?,16?,17?/m1/s1.
What are the key properties of (3R,6R)-6-cyclopentyl-3-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol?
(3R,6R)-6-cyclopentyl-3-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol has a molecular weight of 266.42 g/mol, XLogP of 3.36, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-6-cyclopentyl-3-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol is sourced from PubChem (CID 170527431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).