(4aS,5S,8R)-8-hydroxy-3-[(1R)-1-hydroxyethyl]-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one

C14H20O3 — CID 163018464

IUPAC(4aS,5S,8R)-8-hydroxy-3-[(1R)-1-hydroxyethyl]-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
SMILESC[C@@H](O)C1=C[C@@]2(C)C(=CC1=O)[C@H](O)CC[C@@H]2C
InChIInChI=1S/C14H20O3/c1-8-4-5-12(16)11-6-13(17)10(9(2)15)7-14(8,11)3/h6-9,12,15-16H,4-5H2,1-3H3/t8-,9+,12+,14+/m0/s1
InChIKeyLZHIINUPKAHSAV-LIMOIJHXSA-N
MW236.31 g/mol
LogP1.60
Rot. Bonds1

About (4aS,5S,8R)-8-hydroxy-3-[(1R)-1-hydroxyethyl]-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one

(4aS,5S,8R)-8-hydroxy-3-[(1R)-1-hydroxyethyl]-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one (PubChem CID 163018464) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (4aS,5S,8R)-8-hydroxy-3-[(1R)-1-hydroxyethyl]-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS,5S,8R)-8-hydroxy-3-[(1R)-1-hydroxyethyl]-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
PubChem CID163018464
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(4aS,5S,8R)-8-hydroxy-3-[(1R)-1-hydroxyethyl]-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
SMILESC[C@@H](O)C1=C[C@@]2(C)C(=CC1=O)[C@H](O)CC[C@@H]2C
InChIInChI=1S/C14H20O3/c1-8-4-5-12(16)11-6-13(17)10(9(2)15)7-14(8,11)3/h6-9,12,15-16H,4-5H2,1-3H3/t8-,9+,12+,14+/m0/s1
InChIKeyLZHIINUPKAHSAV-LIMOIJHXSA-N
XLogP1.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4aS,5S,8R)-8-hydroxy-3-(1-hydroxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 102479523
3-acetyl-8-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 163060427
(4aS,5S,8R)-3-acetyl-8-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 90683034
(1aS,4R,7S,7aS,7bR)-4-hydroxy-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
CID 25179732
(6R,9S,9aR)-6-hydroxy-3-(hydroxymethyl)-9,9a-dimethyl-6,7,8,9-tetrahydrobenzo[g][1]benzofuran-4-one
CID 170990231
4a,5-dimethyl-1-(methylamino)-3-propan-2-yl-5,6,7,8-tetrahydronaphthalen-2-one
CID 91375894
(1aS,4R,7S,7aR,7bR)-1a-acetyl-4-hydroxy-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one
CID 90683033
(1S,2R,8S,11S)-1,2,8-trihydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3,6-dien-5-one
CID 101130134
(1R,2S,8R,11S)-1,2,8-trihydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3,6-dien-5-one
CID 101130133
1,2,8-trihydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3,6-dien-5-one
CID 85350149
4-hydroxy-1,2-dimethylbicyclo[3.2.1]octan-6-one
CID 14357181
2-[(7S,8R,8aR)-8,8a-dimethyl-7-(2-methylbutanoyloxy)-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid
CID 15840712

Frequently Asked Questions

What is the IUPAC name of (4aS,5S,8R)-8-hydroxy-3-[(1R)-1-hydroxyethyl]-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one?
The IUPAC name of (4aS,5S,8R)-8-hydroxy-3-[(1R)-1-hydroxyethyl]-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one (CID 163018464) is (4aS,5S,8R)-8-hydroxy-3-[(1R)-1-hydroxyethyl]-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one.
What is the SMILES notation for (4aS,5S,8R)-8-hydroxy-3-[(1R)-1-hydroxyethyl]-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one?
The canonical SMILES for (4aS,5S,8R)-8-hydroxy-3-[(1R)-1-hydroxyethyl]-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one is C[C@@H](O)C1=C[C@@]2(C)C(=CC1=O)[C@H](O)CC[C@@H]2C.
What is the InChIKey of (4aS,5S,8R)-8-hydroxy-3-[(1R)-1-hydroxyethyl]-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one?
The InChIKey is LZHIINUPKAHSAV-LIMOIJHXSA-N. The full InChI is InChI=1S/C14H20O3/c1-8-4-5-12(16)11-6-13(17)10(9(2)15)7-14(8,11)3/h6-9,12,15-16H,4-5H2,1-3H3/t8-,9+,12+,14+/m0/s1.
What are the key properties of (4aS,5S,8R)-8-hydroxy-3-[(1R)-1-hydroxyethyl]-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one?
(4aS,5S,8R)-8-hydroxy-3-[(1R)-1-hydroxyethyl]-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one has a molecular weight of 236.31 g/mol, XLogP of 1.60, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,8R)-8-hydroxy-3-[(1R)-1-hydroxyethyl]-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one is sourced from PubChem (CID 163018464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).