(3R,4aS,5R)-3-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one

C15H20O2 — CID 90980947

IUPAC(3R,4aS,5R)-3-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one
SMILESC=C(C)[C@@H]1CC=C(C)C2=CC(=O)[C@](C)(O)C[C@H]21
InChIInChI=1S/C15H20O2/c1-9(2)11-6-5-10(3)12-7-14(16)15(4,17)8-13(11)12/h5,7,11,13,17H,1,6,8H2,2-4H3/t11-,13-,15+/m0/s1
InChIKeyGGXXBOMMYNFEKU-CORIIIEPSA-N
MW232.32 g/mol
LogP2.80
Rot. Bonds1

About (3R,4aS,5R)-3-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one

(3R,4aS,5R)-3-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one (PubChem CID 90980947) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (3R,4aS,5R)-3-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one.

Molecular Properties

Compound Name(3R,4aS,5R)-3-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one
PubChem CID90980947
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(3R,4aS,5R)-3-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one
SMILESC=C(C)[C@@H]1CC=C(C)C2=CC(=O)[C@](C)(O)C[C@H]21
InChIInChI=1S/C15H20O2/c1-9(2)11-6-5-10(3)12-7-14(16)15(4,17)8-13(11)12/h5,7,11,13,17H,1,6,8H2,2-4H3/t11-,13-,15+/m0/s1
InChIKeyGGXXBOMMYNFEKU-CORIIIEPSA-N
XLogP2.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-Hydroxy-2-((1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl)-5-pentyl-2,5-cyclohexadiene-1,4-dione
CID 11393311
5-Hydroxy-5-isopropyl-3,8-dimethyl-7,8-dihydronaphthalene-1,2,6-trione
CID 5275546
Litseagermacrane
CID 10060039
2-Hepten-4-one, 6-hydroxy-2-methyl-6-(4-methyl-3-cyclohexen-1-yl)-
CID 558123
Mansonone S
CID 21589522
3-hydroxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,5-diene-1,4-dione
CID 44349512
(5R,8R)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-7,8-dihydronaphthalene-1,2,6-trione
CID 10912308
(4aR,5S)-1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6-dihydro-4H-naphthalen-2-one
CID 58587141
6-Hydroxy-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-one
CID 14413024
(8aS)-7-hydroxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione
CID 14262576
(3R,4aS,5S)-3-methoxy-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one
CID 14287066
7-(2-Hydroxypropan-2-yl)-4-methyl-10-methylidenecyclodec-5-en-1-one
CID 85107178

Frequently Asked Questions

What is the IUPAC name of (3R,4aS,5R)-3-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one?
The IUPAC name of (3R,4aS,5R)-3-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one (CID 90980947) is (3R,4aS,5R)-3-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one.
What is the SMILES notation for (3R,4aS,5R)-3-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one?
The canonical SMILES for (3R,4aS,5R)-3-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one is C=C(C)[C@@H]1CC=C(C)C2=CC(=O)[C@](C)(O)C[C@H]21.
What is the InChIKey of (3R,4aS,5R)-3-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one?
The InChIKey is GGXXBOMMYNFEKU-CORIIIEPSA-N. The full InChI is InChI=1S/C15H20O2/c1-9(2)11-6-5-10(3)12-7-14(16)15(4,17)8-13(11)12/h5,7,11,13,17H,1,6,8H2,2-4H3/t11-,13-,15+/m0/s1.
What are the key properties of (3R,4aS,5R)-3-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one?
(3R,4aS,5R)-3-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one has a molecular weight of 232.32 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,5R)-3-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one is sourced from PubChem (CID 90980947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).