(4aS,6S,8aS)-6-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one

C15H24O3 — CID 71453065

IUPAC(4aS,6S,8aS)-6-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
SMILESCC1=C(CO)[C@@]2(C)C[C@@H](O)CC(C)(C)[C@@H]2CC1=O
InChIInChI=1S/C15H24O3/c1-9-11(8-16)15(4)7-10(17)6-14(2,3)13(15)5-12(9)18/h10,13,16-17H,5-8H2,1-4H3/t10-,13-,15+/m0/s1
InChIKeyVIQTUXLCEPAHBZ-VZJVUDMVSA-N
MW252.35 g/mol
LogP2.07
Rot. Bonds1

About (4aS,6S,8aS)-6-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one

(4aS,6S,8aS)-6-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one (PubChem CID 71453065) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (4aS,6S,8aS)-6-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(4aS,6S,8aS)-6-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
PubChem CID71453065
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(4aS,6S,8aS)-6-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
SMILESCC1=C(CO)[C@@]2(C)C[C@@H](O)CC(C)(C)[C@@H]2CC1=O
InChIInChI=1S/C15H24O3/c1-9-11(8-16)15(4)7-10(17)6-14(2,3)13(15)5-12(9)18/h10,13,16-17H,5-8H2,1-4H3/t10-,13-,15+/m0/s1
InChIKeyVIQTUXLCEPAHBZ-VZJVUDMVSA-N
XLogP2.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Debilon
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6alpha-Carissanol
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Eremopetasidione
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(3R)-4alpha,4aalpha-Dimethyl-3beta,6beta-dihydroxy-1,2,3,4,4a,5,6,7-octahydro-6alpha-isopropenylnaphthalen-7-one
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6-Hydroxy-4-(hydroxymethyl)-3,4A,8,8-tetramethyl-5,6,7,8A-tetrahydro-4H-naphthalen-1-one
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Guignarderemophilane C
CID 122187758
Guignarderemophilane D
CID 122187759

Frequently Asked Questions

What is the IUPAC name of (4aS,6S,8aS)-6-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The IUPAC name of (4aS,6S,8aS)-6-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one (CID 71453065) is (4aS,6S,8aS)-6-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one.
What is the SMILES notation for (4aS,6S,8aS)-6-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The canonical SMILES for (4aS,6S,8aS)-6-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one is CC1=C(CO)[C@@]2(C)C[C@@H](O)CC(C)(C)[C@@H]2CC1=O.
What is the InChIKey of (4aS,6S,8aS)-6-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The InChIKey is VIQTUXLCEPAHBZ-VZJVUDMVSA-N. The full InChI is InChI=1S/C15H24O3/c1-9-11(8-16)15(4)7-10(17)6-14(2,3)13(15)5-12(9)18/h10,13,16-17H,5-8H2,1-4H3/t10-,13-,15+/m0/s1.
What are the key properties of (4aS,6S,8aS)-6-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
(4aS,6S,8aS)-6-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one has a molecular weight of 252.35 g/mol, XLogP of 2.07, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6S,8aS)-6-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one is sourced from PubChem (CID 71453065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).