(4aR,5S,8aS)-5-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione

C15H20O3 — CID 154790428

IUPAC(4aR,5S,8aS)-5-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione
SMILESC=C(C)[C@]1(O)C(=O)CC(C)[C@@H]2CC(=O)C(C)=C[C@@H]21
InChIInChI=1S/C15H20O3/c1-8(2)15(18)12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,9,11-12,18H,1,6-7H2,2-4H3/t9?,11-,12-,15+/m0/s1
InChIKeyGMEQWOXALWTOIS-HBBLAJNMSA-N
MW248.32 g/mol
LogP2.05
Rot. Bonds1

About (4aR,5S,8aS)-5-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione

(4aR,5S,8aS)-5-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione (PubChem CID 154790428) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (4aR,5S,8aS)-5-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione.

Molecular Properties

Compound Name(4aR,5S,8aS)-5-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione
PubChem CID154790428
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(4aR,5S,8aS)-5-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione
SMILESC=C(C)[C@]1(O)C(=O)CC(C)[C@@H]2CC(=O)C(C)=C[C@@H]21
InChIInChI=1S/C15H20O3/c1-8(2)15(18)12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,9,11-12,18H,1,6-7H2,2-4H3/t9?,11-,12-,15+/m0/s1
InChIKeyGMEQWOXALWTOIS-HBBLAJNMSA-N
XLogP2.05
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.05
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

(4aR,8R,8aS)-3,8-dimethyl-5-propan-2-ylidene-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione
CID 91885218
4,7-dimethyl-1-propan-2-yl-1,3,4,4a,5,8a-hexahydronaphthalene-2,6-dione
CID 102194316
(4aR,8aS)-4,7-dimethyl-1-propan-2-yl-1,3,4,4a,5,8a-hexahydronaphthalene-2,6-dione
CID 129317124
(4R,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-1,3,4,4a,5,8a-hexahydronaphthalene-2,6-dione
CID 91747338
(3aS,5S,5aR,9aR)-3a-hydroxy-1,5,8-trimethyl-2,4,5,5a,6,9a-hexahydrobenzo[e][1]benzofuran-7-one
CID 163106300
(4aS,6R,6aS,10aR)-4a-hydroxy-1,6,9-trimethyl-2,5,6,6a,7,10a-hexahydrobenzo[f][1,2]benzodioxin-8-one
CID 25016669
(4S,5R)-4-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 14379179
(4R,5S)-4-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 91747382
(2R)-2-[(4R)-4,7-dimethyl-6-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid
CID 10514837
2,4-dimethyl-6-sulfanylcyclohept-2-en-1-one
CID 170072121
cobalt;2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;nickel
CID 87784204
(4S,5S)-4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one
CID 139586018

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,8aS)-5-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione?
The IUPAC name of (4aR,5S,8aS)-5-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione (CID 154790428) is (4aR,5S,8aS)-5-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione.
What is the SMILES notation for (4aR,5S,8aS)-5-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione?
The canonical SMILES for (4aR,5S,8aS)-5-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione is C=C(C)[C@]1(O)C(=O)CC(C)[C@@H]2CC(=O)C(C)=C[C@@H]21.
What is the InChIKey of (4aR,5S,8aS)-5-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione?
The InChIKey is GMEQWOXALWTOIS-HBBLAJNMSA-N. The full InChI is InChI=1S/C15H20O3/c1-8(2)15(18)12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,9,11-12,18H,1,6-7H2,2-4H3/t9?,11-,12-,15+/m0/s1.
What are the key properties of (4aR,5S,8aS)-5-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione?
(4aR,5S,8aS)-5-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione has a molecular weight of 248.32 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,8aS)-5-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione is sourced from PubChem (CID 154790428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).