(1S)-9-hydroxy-4-methoxy-8,8-dimethylbicyclo[3.3.1]nona-3,5(9)-dien-2-one

C12H16O3 — CID 135013991

IUPAC(1S)-9-hydroxy-4-methoxy-8,8-dimethylbicyclo[3.3.1]nona-3,5(9)-dien-2-one
SMILESCOC1=CC(=O)[C@@H]2C(O)=C1CCC2(C)C
InChIInChI=1S/C12H16O3/c1-12(2)5-4-7-9(15-3)6-8(13)10(12)11(7)14/h6,10,14H,4-5H2,1-3H3/t10-/m1/s1
InChIKeyCCFCDCHUJRSCBA-SNVBAGLBSA-N
MW208.26 g/mol
LogP2.35
Rot. Bonds1

About (1S)-9-hydroxy-4-methoxy-8,8-dimethylbicyclo[3.3.1]nona-3,5(9)-dien-2-one

(1S)-9-hydroxy-4-methoxy-8,8-dimethylbicyclo[3.3.1]nona-3,5(9)-dien-2-one (PubChem CID 135013991) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (1S)-9-hydroxy-4-methoxy-8,8-dimethylbicyclo[3.3.1]nona-3,5(9)-dien-2-one.

Molecular Properties

Compound Name(1S)-9-hydroxy-4-methoxy-8,8-dimethylbicyclo[3.3.1]nona-3,5(9)-dien-2-one
PubChem CID135013991
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(1S)-9-hydroxy-4-methoxy-8,8-dimethylbicyclo[3.3.1]nona-3,5(9)-dien-2-one
SMILESCOC1=CC(=O)[C@@H]2C(O)=C1CCC2(C)C
InChIInChI=1S/C12H16O3/c1-12(2)5-4-7-9(15-3)6-8(13)10(12)11(7)14/h6,10,14H,4-5H2,1-3H3/t10-/m1/s1
InChIKeyCCFCDCHUJRSCBA-SNVBAGLBSA-N
XLogP2.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(7R,8R)-3-methoxy-7,8-dimethylbicyclo[4.2.0]oct-3-ene-2,5-dione
CID 5314441
(1S)-3-methoxy-1,7,8-trimethylbicyclo[4.2.0]oct-3-ene-2,5-dione
CID 5314443
(1R,5S)-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 7156873
3-hydroxy-4,4-dimethylcyclohex-2-en-1-one
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(4aR,8S,8aS)-2-methoxy-8,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 15783867
7,9,10-trihydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
CID 14782372
(4bS,8R,8aR)-8-(hydroxymethyl)-2-methoxy-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione
CID 11012158
3-[(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene)methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 74051278
3-methoxy-6,6-dimethylpyran-2,5-dione
CID 130027764
(4aR,8aS)-2-methoxy-8a-methyl-6-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 10014904
4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate
CID 159267109
methyl (1S,4aS,10aR)-6-methoxy-1,4a-dimethyl-5,8-dioxo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 14658271

Frequently Asked Questions

What is the IUPAC name of (1S)-9-hydroxy-4-methoxy-8,8-dimethylbicyclo[3.3.1]nona-3,5(9)-dien-2-one?
The IUPAC name of (1S)-9-hydroxy-4-methoxy-8,8-dimethylbicyclo[3.3.1]nona-3,5(9)-dien-2-one (CID 135013991) is (1S)-9-hydroxy-4-methoxy-8,8-dimethylbicyclo[3.3.1]nona-3,5(9)-dien-2-one.
What is the SMILES notation for (1S)-9-hydroxy-4-methoxy-8,8-dimethylbicyclo[3.3.1]nona-3,5(9)-dien-2-one?
The canonical SMILES for (1S)-9-hydroxy-4-methoxy-8,8-dimethylbicyclo[3.3.1]nona-3,5(9)-dien-2-one is COC1=CC(=O)[C@@H]2C(O)=C1CCC2(C)C.
What is the InChIKey of (1S)-9-hydroxy-4-methoxy-8,8-dimethylbicyclo[3.3.1]nona-3,5(9)-dien-2-one?
The InChIKey is CCFCDCHUJRSCBA-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16O3/c1-12(2)5-4-7-9(15-3)6-8(13)10(12)11(7)14/h6,10,14H,4-5H2,1-3H3/t10-/m1/s1.
What are the key properties of (1S)-9-hydroxy-4-methoxy-8,8-dimethylbicyclo[3.3.1]nona-3,5(9)-dien-2-one?
(1S)-9-hydroxy-4-methoxy-8,8-dimethylbicyclo[3.3.1]nona-3,5(9)-dien-2-one has a molecular weight of 208.26 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-9-hydroxy-4-methoxy-8,8-dimethylbicyclo[3.3.1]nona-3,5(9)-dien-2-one is sourced from PubChem (CID 135013991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).