(4aS,8aR)-4-hydroxy-3-methoxy-4a,5,8,8a-tetrahydro-4H-naphthalen-1-one

C11H14O3 — CID 131065408

IUPAC(4aS,8aR)-4-hydroxy-3-methoxy-4a,5,8,8a-tetrahydro-4H-naphthalen-1-one
SMILESCOC1=CC(=O)[C@@H]2CC=CC[C@@H]2C1O
InChIInChI=1S/C11H14O3/c1-14-10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-3,6-8,11,13H,4-5H2,1H3/t7-,8+,11?/m1/s1
InChIKeyQWBRNVXBQBJHJR-IXIJJPBFSA-N
MW194.23 g/mol
LogP1.04
Rot. Bonds1

About (4aS,8aR)-4-hydroxy-3-methoxy-4a,5,8,8a-tetrahydro-4H-naphthalen-1-one

(4aS,8aR)-4-hydroxy-3-methoxy-4a,5,8,8a-tetrahydro-4H-naphthalen-1-one (PubChem CID 131065408) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (4aS,8aR)-4-hydroxy-3-methoxy-4a,5,8,8a-tetrahydro-4H-naphthalen-1-one.

Molecular Properties

Compound Name(4aS,8aR)-4-hydroxy-3-methoxy-4a,5,8,8a-tetrahydro-4H-naphthalen-1-one
PubChem CID131065408
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(4aS,8aR)-4-hydroxy-3-methoxy-4a,5,8,8a-tetrahydro-4H-naphthalen-1-one
SMILESCOC1=CC(=O)[C@@H]2CC=CC[C@@H]2C1O
InChIInChI=1S/C11H14O3/c1-14-10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-3,6-8,11,13H,4-5H2,1H3/t7-,8+,11?/m1/s1
InChIKeyQWBRNVXBQBJHJR-IXIJJPBFSA-N
XLogP1.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,6R)-4-hydroxy-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-3-methoxy-6-prop-2-enylcyclohex-2-en-1-one
CID 101672250
3-(3,6-Dihydroxy-4,5-dimethoxycyclohexa-1,4-dien-1-yl)butan-2-one
CID 139586371
cis-4-Hydroxy-3-methoxy-6-methoxymethyl-cyclohex-2-en-one
CID 129673294
cis-4-Hydroxy-6-hydroxymethyl-3-methoxy-cyclohex-2-en-one
CID 129720650
(4S,4aR)-4-hydroxy-3,4,4a,5-tetrahydroisochromen-6-one
CID 131203971
4-Hydroxy-4a,5,8,8a-tetrahydro-1(4H)-naphthalenone
CID 576252
(4R,5R,6R)-4-hydroxy-5-[(2E,6E)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-3-methoxy-2,6-dimethylcyclohex-2-en-1-one
CID 117606745
(4R,5R,6R)-4-hydroxy-3-methoxy-2,6-dimethyl-5-[(2E,6E,9E)-3,7,11,11-tetramethyldodeca-2,6,9-trienyl]cyclohex-2-en-1-one
CID 118528817
4-Hydroxy-2,3-dimethoxy-6-methyl-5-prop-2-enylcyclohex-2-en-1-one
CID 118674627
(4R,5R,6R)-4-hydroxy-3-methoxy-2,6-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
CID 118882004
(4R,5R,6R)-4-hydroxy-3-methoxy-2,6-dimethyl-5-[(2E,6E,9E)-3,7,11-trimethyldodeca-2,6,9-trienyl]cyclohex-2-en-1-one
CID 118882005
4-hydroxy-3-methoxy-2,6-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
CID 121399567

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4-hydroxy-3-methoxy-4a,5,8,8a-tetrahydro-4H-naphthalen-1-one?
The IUPAC name of (4aS,8aR)-4-hydroxy-3-methoxy-4a,5,8,8a-tetrahydro-4H-naphthalen-1-one (CID 131065408) is (4aS,8aR)-4-hydroxy-3-methoxy-4a,5,8,8a-tetrahydro-4H-naphthalen-1-one.
What is the SMILES notation for (4aS,8aR)-4-hydroxy-3-methoxy-4a,5,8,8a-tetrahydro-4H-naphthalen-1-one?
The canonical SMILES for (4aS,8aR)-4-hydroxy-3-methoxy-4a,5,8,8a-tetrahydro-4H-naphthalen-1-one is COC1=CC(=O)[C@@H]2CC=CC[C@@H]2C1O.
What is the InChIKey of (4aS,8aR)-4-hydroxy-3-methoxy-4a,5,8,8a-tetrahydro-4H-naphthalen-1-one?
The InChIKey is QWBRNVXBQBJHJR-IXIJJPBFSA-N. The full InChI is InChI=1S/C11H14O3/c1-14-10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-3,6-8,11,13H,4-5H2,1H3/t7-,8+,11?/m1/s1.
What are the key properties of (4aS,8aR)-4-hydroxy-3-methoxy-4a,5,8,8a-tetrahydro-4H-naphthalen-1-one?
(4aS,8aR)-4-hydroxy-3-methoxy-4a,5,8,8a-tetrahydro-4H-naphthalen-1-one has a molecular weight of 194.23 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4-hydroxy-3-methoxy-4a,5,8,8a-tetrahydro-4H-naphthalen-1-one is sourced from PubChem (CID 131065408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).