(4R,6R)-4-hydroxy-6-[2-[3-(4-methylphenyl)-2-bicyclo[3.2.1]octanyl]ethyl]oxan-2-one

C22H30O3 — CID 70359108

IUPAC(4R,6R)-4-hydroxy-6-[2-[3-(4-methylphenyl)-2-bicyclo[3.2.1]octanyl]ethyl]oxan-2-one
SMILESCc1ccc(C2CC3CCC(C3)C2CC[C@@H]2C[C@@H](O)CC(=O)O2)cc1
InChIInChI=1S/C22H30O3/c1-14-2-5-16(6-3-14)21-11-15-4-7-17(10-15)20(21)9-8-19-12-18(23)13-22(24)25-19/h2-3,5-6,15,17-21,23H,4,7-13H2,1H3/t15?,17?,18-,19-,20?,21?/m1/s1
InChIKeyRIMCVJPFAXBEJR-XCYRIJQSSA-N
MW342.48 g/mol
LogP4.36
Rot. Bonds4

About (4R,6R)-4-hydroxy-6-[2-[3-(4-methylphenyl)-2-bicyclo[3.2.1]octanyl]ethyl]oxan-2-one

(4R,6R)-4-hydroxy-6-[2-[3-(4-methylphenyl)-2-bicyclo[3.2.1]octanyl]ethyl]oxan-2-one (PubChem CID 70359108) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is (4R,6R)-4-hydroxy-6-[2-[3-(4-methylphenyl)-2-bicyclo[3.2.1]octanyl]ethyl]oxan-2-one.

Molecular Properties

Compound Name(4R,6R)-4-hydroxy-6-[2-[3-(4-methylphenyl)-2-bicyclo[3.2.1]octanyl]ethyl]oxan-2-one
PubChem CID70359108
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name(4R,6R)-4-hydroxy-6-[2-[3-(4-methylphenyl)-2-bicyclo[3.2.1]octanyl]ethyl]oxan-2-one
SMILESCc1ccc(C2CC3CCC(C3)C2CC[C@@H]2C[C@@H](O)CC(=O)O2)cc1
InChIInChI=1S/C22H30O3/c1-14-2-5-16(6-3-14)21-11-15-4-7-17(10-15)20(21)9-8-19-12-18(23)13-22(24)25-19/h2-3,5-6,15,17-21,23H,4,7-13H2,1H3/t15?,17?,18-,19-,20?,21?/m1/s1
InChIKeyRIMCVJPFAXBEJR-XCYRIJQSSA-N
XLogP4.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,6R)-4-hydroxy-6-[2-[3-(4-methylphenyl)-2-bicyclo[3.2.1]octanyl]ethyl]oxan-2-one?
The IUPAC name of (4R,6R)-4-hydroxy-6-[2-[3-(4-methylphenyl)-2-bicyclo[3.2.1]octanyl]ethyl]oxan-2-one (CID 70359108) is (4R,6R)-4-hydroxy-6-[2-[3-(4-methylphenyl)-2-bicyclo[3.2.1]octanyl]ethyl]oxan-2-one.
What is the SMILES notation for (4R,6R)-4-hydroxy-6-[2-[3-(4-methylphenyl)-2-bicyclo[3.2.1]octanyl]ethyl]oxan-2-one?
The canonical SMILES for (4R,6R)-4-hydroxy-6-[2-[3-(4-methylphenyl)-2-bicyclo[3.2.1]octanyl]ethyl]oxan-2-one is Cc1ccc(C2CC3CCC(C3)C2CC[C@@H]2C[C@@H](O)CC(=O)O2)cc1.
What is the InChIKey of (4R,6R)-4-hydroxy-6-[2-[3-(4-methylphenyl)-2-bicyclo[3.2.1]octanyl]ethyl]oxan-2-one?
The InChIKey is RIMCVJPFAXBEJR-XCYRIJQSSA-N. The full InChI is InChI=1S/C22H30O3/c1-14-2-5-16(6-3-14)21-11-15-4-7-17(10-15)20(21)9-8-19-12-18(23)13-22(24)25-19/h2-3,5-6,15,17-21,23H,4,7-13H2,1H3/t15?,17?,18-,19-,20?,21?/m1/s1.
What are the key properties of (4R,6R)-4-hydroxy-6-[2-[3-(4-methylphenyl)-2-bicyclo[3.2.1]octanyl]ethyl]oxan-2-one?
(4R,6R)-4-hydroxy-6-[2-[3-(4-methylphenyl)-2-bicyclo[3.2.1]octanyl]ethyl]oxan-2-one has a molecular weight of 342.48 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-4-hydroxy-6-[2-[3-(4-methylphenyl)-2-bicyclo[3.2.1]octanyl]ethyl]oxan-2-one is sourced from PubChem (CID 70359108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).