(8aS)-8a-methyl-5-[2-(3-oxocyclohexen-1-yl)ethyl]-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione

C19H24O3 — CID 135019819

IUPAC(8aS)-8a-methyl-5-[2-(3-oxocyclohexen-1-yl)ethyl]-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
SMILESC[C@]12CCC(=O)C(CCC3=CC(=O)CCC3)=C1CCCC2=O
InChIInChI=1S/C19H24O3/c1-19-11-10-17(21)15(16(19)6-3-7-18(19)22)9-8-13-4-2-5-14(20)12-13/h12H,2-11H2,1H3/t19-/m0/s1
InChIKeyLEUVZRSGOKPKAD-IBGZPJMESA-N
MW300.40 g/mol
LogP3.86
Rot. Bonds3

About (8aS)-8a-methyl-5-[2-(3-oxocyclohexen-1-yl)ethyl]-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione

(8aS)-8a-methyl-5-[2-(3-oxocyclohexen-1-yl)ethyl]-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione (PubChem CID 135019819) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is (8aS)-8a-methyl-5-[2-(3-oxocyclohexen-1-yl)ethyl]-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione.

Molecular Properties

Compound Name(8aS)-8a-methyl-5-[2-(3-oxocyclohexen-1-yl)ethyl]-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
PubChem CID135019819
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name(8aS)-8a-methyl-5-[2-(3-oxocyclohexen-1-yl)ethyl]-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
SMILESC[C@]12CCC(=O)C(CCC3=CC(=O)CCC3)=C1CCCC2=O
InChIInChI=1S/C19H24O3/c1-19-11-10-17(21)15(16(19)6-3-7-18(19)22)9-8-13-4-2-5-14(20)12-13/h12H,2-11H2,1H3/t19-/m0/s1
InChIKeyLEUVZRSGOKPKAD-IBGZPJMESA-N
XLogP3.86
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8aS)-8a-methyl-5-[2-(3-oxocyclohexen-1-yl)ethyl]-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione with MolForge

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Related Compounds

5-but-3-enyl-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
CID 23462549
3-(7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroinden-4-yl)propanoic acid
CID 20833766
(8aR)-8a-methyl-5-(phenylsulfanylmethyl)-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
CID 95565487
methyl 3-(7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroinden-4-yl)propanoate
CID 14411728
3-nonadecylcyclohex-2-en-1-one
CID 71332898
3-[(4E,6E)-octa-4,6-dienyl]cyclohex-2-en-1-one
CID 102457459
(7aS)-4-methoxy-7a-methyl-2,3,6,7-tetrahydroindene-1,5-dione
CID 125113732
3-dodecylcyclohept-2-en-1-one
CID 107382706
3-(2-thiophen-2-ylethyl)cyclohex-2-en-1-one
CID 65172195
3-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one
CID 10921454
4-(3-oxocyclohexen-1-yl)butyl methanesulfonate
CID 15566370
(7aR)-4-(2-chloroethyl)-7a-ethyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 11680212

Frequently Asked Questions

What is the IUPAC name of (8aS)-8a-methyl-5-[2-(3-oxocyclohexen-1-yl)ethyl]-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
The IUPAC name of (8aS)-8a-methyl-5-[2-(3-oxocyclohexen-1-yl)ethyl]-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione (CID 135019819) is (8aS)-8a-methyl-5-[2-(3-oxocyclohexen-1-yl)ethyl]-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione.
What is the SMILES notation for (8aS)-8a-methyl-5-[2-(3-oxocyclohexen-1-yl)ethyl]-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
The canonical SMILES for (8aS)-8a-methyl-5-[2-(3-oxocyclohexen-1-yl)ethyl]-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione is C[C@]12CCC(=O)C(CCC3=CC(=O)CCC3)=C1CCCC2=O.
What is the InChIKey of (8aS)-8a-methyl-5-[2-(3-oxocyclohexen-1-yl)ethyl]-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
The InChIKey is LEUVZRSGOKPKAD-IBGZPJMESA-N. The full InChI is InChI=1S/C19H24O3/c1-19-11-10-17(21)15(16(19)6-3-7-18(19)22)9-8-13-4-2-5-14(20)12-13/h12H,2-11H2,1H3/t19-/m0/s1.
What are the key properties of (8aS)-8a-methyl-5-[2-(3-oxocyclohexen-1-yl)ethyl]-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
(8aS)-8a-methyl-5-[2-(3-oxocyclohexen-1-yl)ethyl]-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione has a molecular weight of 300.40 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-8a-methyl-5-[2-(3-oxocyclohexen-1-yl)ethyl]-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione is sourced from PubChem (CID 135019819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).