(3aR,4R,9aR)-4-benzyl-4-(hydroxymethyl)-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]naphthalen-9-one

C21H22O2 — CID 139040077

IUPAC(3aR,4R,9aR)-4-benzyl-4-(hydroxymethyl)-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]naphthalen-9-one
SMILESO=C1c2ccccc2[C@@](CO)(Cc2ccccc2)[C@@H]2CCC[C@@H]12
InChIInChI=1S/C21H22O2/c22-14-21(13-15-7-2-1-3-8-15)18-11-5-4-9-16(18)20(23)17-10-6-12-19(17)21/h1-5,7-9,11,17,19,22H,6,10,12-14H2/t17-,19-,21+/m1/s1
InChIKeyARVCVTFRBWLNMV-QFUCXCTJSA-N
MW306.40 g/mol
LogP3.77
Rot. Bonds3

About (3aR,4R,9aR)-4-benzyl-4-(hydroxymethyl)-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]naphthalen-9-one

(3aR,4R,9aR)-4-benzyl-4-(hydroxymethyl)-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]naphthalen-9-one (PubChem CID 139040077) has the molecular formula C21H22O2 and a molecular weight of 306.40 g/mol. Its IUPAC name is (3aR,4R,9aR)-4-benzyl-4-(hydroxymethyl)-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]naphthalen-9-one.

Molecular Properties

Compound Name(3aR,4R,9aR)-4-benzyl-4-(hydroxymethyl)-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]naphthalen-9-one
PubChem CID139040077
Molecular FormulaC21H22O2
Molecular Weight306.40 g/mol
Exact Mass306.16
IUPAC Name(3aR,4R,9aR)-4-benzyl-4-(hydroxymethyl)-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]naphthalen-9-one
SMILESO=C1c2ccccc2[C@@](CO)(Cc2ccccc2)[C@@H]2CCC[C@@H]12
InChIInChI=1S/C21H22O2/c22-14-21(13-15-7-2-1-3-8-15)18-11-5-4-9-16(18)20(23)17-10-6-12-19(17)21/h1-5,7-9,11,17,19,22H,6,10,12-14H2/t17-,19-,21+/m1/s1
InChIKeyARVCVTFRBWLNMV-QFUCXCTJSA-N
XLogP3.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-benzylspiro[2,3,3a,8b-tetrahydro-1H-cyclopenta[a]indene-4,9'-fluorene]
CID 162273296
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CID 102345002
10-benzyl-10-hydroxyanthracen-9-one
CID 12660749
(1S,4S)-3,3-dibenzylbicyclo[2.2.1]heptan-2-one
CID 98516588
(3aS,4R,8bS)-4-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[a]indene-4-carboxylic acid
CID 124707596
10-phenylspiro[1,2,3,4,4a,10a-hexahydrobenzo[b][1,8]naphthyridine-5,10'-1,2,3,4,4a,10a-hexahydrobenzo[g]isoquinoline]-5'-one
CID 138487309
4-benzyl-4-(hydroxymethyl)cyclohexan-1-one
CID 21433535
4-(hydroxymethyl)-1-methyl-3,4-dihydro-2H-1-benzazepin-5-one
CID 24973063
(1R,3aS,9aS)-1,4,4-trimethyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]naphthalen-9-one
CID 14710923
(5S)-3,3-dibenzyl-5-(hydroxymethyl)pyrrolidin-2-one
CID 100949010
(4aS,9aS)-1,4,4a,9a-tetrahydroanthracene-9,10-dione
CID 98115769
1-benzylcyclopropane-1-carboxylic acid
CID 562561

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9aR)-4-benzyl-4-(hydroxymethyl)-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]naphthalen-9-one?
The IUPAC name of (3aR,4R,9aR)-4-benzyl-4-(hydroxymethyl)-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]naphthalen-9-one (CID 139040077) is (3aR,4R,9aR)-4-benzyl-4-(hydroxymethyl)-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]naphthalen-9-one.
What is the SMILES notation for (3aR,4R,9aR)-4-benzyl-4-(hydroxymethyl)-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]naphthalen-9-one?
The canonical SMILES for (3aR,4R,9aR)-4-benzyl-4-(hydroxymethyl)-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]naphthalen-9-one is O=C1c2ccccc2[C@@](CO)(Cc2ccccc2)[C@@H]2CCC[C@@H]12.
What is the InChIKey of (3aR,4R,9aR)-4-benzyl-4-(hydroxymethyl)-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]naphthalen-9-one?
The InChIKey is ARVCVTFRBWLNMV-QFUCXCTJSA-N. The full InChI is InChI=1S/C21H22O2/c22-14-21(13-15-7-2-1-3-8-15)18-11-5-4-9-16(18)20(23)17-10-6-12-19(17)21/h1-5,7-9,11,17,19,22H,6,10,12-14H2/t17-,19-,21+/m1/s1.
What are the key properties of (3aR,4R,9aR)-4-benzyl-4-(hydroxymethyl)-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]naphthalen-9-one?
(3aR,4R,9aR)-4-benzyl-4-(hydroxymethyl)-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]naphthalen-9-one has a molecular weight of 306.40 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9aR)-4-benzyl-4-(hydroxymethyl)-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]naphthalen-9-one is sourced from PubChem (CID 139040077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).