6,8-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one

C15H22O3 — CID 14543473

IUPAC6,8-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC=C(C)C1CC2(C)C(=CC1=O)C(O)CC(O)C2C
InChIInChI=1S/C15H22O3/c1-8(2)10-7-15(4)9(3)12(16)6-14(18)11(15)5-13(10)17/h5,9-10,12,14,16,18H,1,6-7H2,2-4H3
InChIKeyDZZJLNCERICDIZ-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.85
Rot. Bonds1

About 6,8-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one

6,8-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 14543473) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 6,8-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name6,8-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID14543473
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name6,8-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC=C(C)C1CC2(C)C(=CC1=O)C(O)CC(O)C2C
InChIInChI=1S/C15H22O3/c1-8(2)10-7-15(4)9(3)12(16)6-14(18)11(15)5-13(10)17/h5,9-10,12,14,16,18H,1,6-7H2,2-4H3
InChIKeyDZZJLNCERICDIZ-UHFFFAOYSA-N
XLogP1.85
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6,8-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3S,4aR,5S,7R,8S)-7,8-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 155543118
(3S,4aR,5S,7R)-7-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 132520159
(4R,6R)-4-hydroxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-one
CID 10820956
1-[(2R,5R,7R,8S,8aR)-5,7-dihydroxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone
CID 11230153
[(1S,2R,7R,8aS)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate
CID 162985817
[(1R,2R,7R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 6440434
[(1R,2R,7R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] 3-methylsulfanylprop-2-enoate
CID 162992772
(1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl) (E)-3-methylsulfinylprop-2-enoate
CID 131751244
(3S,4aR,5S,8R)-8-hydroxy-4a,5-dimethyl-3-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 162892967
(8R,9R,10R,13S,14S)-2,6,17-trihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68918609
(3R,4S,4aR,6R,8aR)-3-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 162897254
2-hydroxy-3,3a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-6-one
CID 6453896

Frequently Asked Questions

What is the IUPAC name of 6,8-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of 6,8-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 14543473) is 6,8-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for 6,8-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for 6,8-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one is C=C(C)C1CC2(C)C(=CC1=O)C(O)CC(O)C2C.
What is the InChIKey of 6,8-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is DZZJLNCERICDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-8(2)10-7-15(4)9(3)12(16)6-14(18)11(15)5-13(10)17/h5,9-10,12,14,16,18H,1,6-7H2,2-4H3.
What are the key properties of 6,8-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
6,8-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 250.34 g/mol, XLogP of 1.85, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 14543473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).