methyl 2-[(2S,4aS)-4a,8-dimethyl-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate

C16H20O4 — CID 10869541

IUPACmethyl 2-[(2S,4aS)-4a,8-dimethyl-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC(=O)[C@@]2(C)CCC(=O)C(C)=C2C1
InChIInChI=1S/C16H20O4/c1-9(15(19)20-4)11-7-12-10(2)13(17)5-6-16(12,3)14(18)8-11/h11H,1,5-8H2,2-4H3/t11-,16-/m0/s1
InChIKeyAMRSTJFDITZUFC-ZBEGNZNMSA-N
MW276.33 g/mol
LogP2.38
Rot. Bonds2

About methyl 2-[(2S,4aS)-4a,8-dimethyl-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate

methyl 2-[(2S,4aS)-4a,8-dimethyl-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate (PubChem CID 10869541) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is methyl 2-[(2S,4aS)-4a,8-dimethyl-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2S,4aS)-4a,8-dimethyl-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate
PubChem CID10869541
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namemethyl 2-[(2S,4aS)-4a,8-dimethyl-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC(=O)[C@@]2(C)CCC(=O)C(C)=C2C1
InChIInChI=1S/C16H20O4/c1-9(15(19)20-4)11-7-12-10(2)13(17)5-6-16(12,3)14(18)8-11/h11H,1,5-8H2,2-4H3/t11-,16-/m0/s1
InChIKeyAMRSTJFDITZUFC-ZBEGNZNMSA-N
XLogP2.38
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[(2S,4aS)-4a,8-dimethyl-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate with MolForge

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Related Compounds

Methyl isocostate
CID 14756392
methyl 2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enoate
CID 14864224
Tessaric acid methyl ester
CID 44397517
[(1S,2R,4aS,8aS)-1,4a,5-trimethyl-7-oxo-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl]methyl acetate
CID 46216680
Chapecoderin A
CID 10246301
2-[(2S,4aS)-4a,8-dimethyl-4-oxo-1,2,3,5,6,7-hexahydronaphthalen-2-yl]prop-2-enoic acid
CID 13855808
methyl (4S)-4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-3-oxocyclohexene-1-carboxylate
CID 101636133
4-[2-[(1S,2R,4aS,8aS)-2-(methoxymethyl)-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 49798342
Methyl 5-[(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)methyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134145051
Serpendione
CID 10450072
methyl 2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoate
CID 13819153
methyl 2-[(2R,4aS,7S)-7-acetyloxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
CID 14191255

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4aS)-4a,8-dimethyl-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(2S,4aS)-4a,8-dimethyl-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate (CID 10869541) is methyl 2-[(2S,4aS)-4a,8-dimethyl-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(2S,4aS)-4a,8-dimethyl-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(2S,4aS)-4a,8-dimethyl-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1CC(=O)[C@@]2(C)CCC(=O)C(C)=C2C1.
What is the InChIKey of methyl 2-[(2S,4aS)-4a,8-dimethyl-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate?
The InChIKey is AMRSTJFDITZUFC-ZBEGNZNMSA-N. The full InChI is InChI=1S/C16H20O4/c1-9(15(19)20-4)11-7-12-10(2)13(17)5-6-16(12,3)14(18)8-11/h11H,1,5-8H2,2-4H3/t11-,16-/m0/s1.
What are the key properties of methyl 2-[(2S,4aS)-4a,8-dimethyl-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate?
methyl 2-[(2S,4aS)-4a,8-dimethyl-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate has a molecular weight of 276.33 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4aS)-4a,8-dimethyl-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate is sourced from PubChem (CID 10869541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).