(1R,2R,3R,6S)-2-[(3R)-4-cyclohexyl-3-hydroxybutyl]-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one

C19H32O3 — CID 18642719

IUPAC(1R,2R,3R,6S)-2-[(3R)-4-cyclohexyl-3-hydroxybutyl]-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one
SMILESC[C@]12CC[C@@H](O)[C@H](CC[C@@H](O)CC3CCCCC3)[C@H]1CC2=O
InChIInChI=1S/C19H32O3/c1-19-10-9-17(21)15(16(19)12-18(19)22)8-7-14(20)11-13-5-3-2-4-6-13/h13-17,20-21H,2-12H2,1H3/t14-,15-,16-,17-,19+/m1/s1
InChIKeyJLJQLXUYYFMOEM-VDCDIQELSA-N
MW308.46 g/mol
LogP3.46
Rot. Bonds5

About (1R,2R,3R,6S)-2-[(3R)-4-cyclohexyl-3-hydroxybutyl]-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one

(1R,2R,3R,6S)-2-[(3R)-4-cyclohexyl-3-hydroxybutyl]-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one (PubChem CID 18642719) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is (1R,2R,3R,6S)-2-[(3R)-4-cyclohexyl-3-hydroxybutyl]-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one.

Molecular Properties

Compound Name(1R,2R,3R,6S)-2-[(3R)-4-cyclohexyl-3-hydroxybutyl]-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one
PubChem CID18642719
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name(1R,2R,3R,6S)-2-[(3R)-4-cyclohexyl-3-hydroxybutyl]-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one
SMILESC[C@]12CC[C@@H](O)[C@H](CC[C@@H](O)CC3CCCCC3)[C@H]1CC2=O
InChIInChI=1S/C19H32O3/c1-19-10-9-17(21)15(16(19)12-18(19)22)8-7-14(20)11-13-5-3-2-4-6-13/h13-17,20-21H,2-12H2,1H3/t14-,15-,16-,17-,19+/m1/s1
InChIKeyJLJQLXUYYFMOEM-VDCDIQELSA-N
XLogP3.46
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,6S)-2-[(3R)-4-cyclohexyl-3-hydroxybutyl]-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one?
The IUPAC name of (1R,2R,3R,6S)-2-[(3R)-4-cyclohexyl-3-hydroxybutyl]-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one (CID 18642719) is (1R,2R,3R,6S)-2-[(3R)-4-cyclohexyl-3-hydroxybutyl]-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one.
What is the SMILES notation for (1R,2R,3R,6S)-2-[(3R)-4-cyclohexyl-3-hydroxybutyl]-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one?
The canonical SMILES for (1R,2R,3R,6S)-2-[(3R)-4-cyclohexyl-3-hydroxybutyl]-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one is C[C@]12CC[C@@H](O)[C@H](CC[C@@H](O)CC3CCCCC3)[C@H]1CC2=O.
What is the InChIKey of (1R,2R,3R,6S)-2-[(3R)-4-cyclohexyl-3-hydroxybutyl]-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one?
The InChIKey is JLJQLXUYYFMOEM-VDCDIQELSA-N. The full InChI is InChI=1S/C19H32O3/c1-19-10-9-17(21)15(16(19)12-18(19)22)8-7-14(20)11-13-5-3-2-4-6-13/h13-17,20-21H,2-12H2,1H3/t14-,15-,16-,17-,19+/m1/s1.
What are the key properties of (1R,2R,3R,6S)-2-[(3R)-4-cyclohexyl-3-hydroxybutyl]-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one?
(1R,2R,3R,6S)-2-[(3R)-4-cyclohexyl-3-hydroxybutyl]-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one has a molecular weight of 308.46 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,6S)-2-[(3R)-4-cyclohexyl-3-hydroxybutyl]-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one is sourced from PubChem (CID 18642719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).