methyl 2-[(1S,4R,4aS)-4-methyl-7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl]prop-2-enoate

C15H20O3 — CID 11770770

IUPACmethyl 2-[(1S,4R,4aS)-4-methyl-7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@H]1CC[C@@H](C)[C@@H]2CCC(=O)C=C12
InChIInChI=1S/C15H20O3/c1-9-4-6-13(10(2)15(17)18-3)14-8-11(16)5-7-12(9)14/h8-9,12-13H,2,4-7H2,1,3H3/t9-,12+,13-/m1/s1
InChIKeyVPNUFZIEMKPAHX-JIMOISOXSA-N
MW248.32 g/mol
LogP2.67
Rot. Bonds2

About methyl 2-[(1S,4R,4aS)-4-methyl-7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl]prop-2-enoate

methyl 2-[(1S,4R,4aS)-4-methyl-7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl]prop-2-enoate (PubChem CID 11770770) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is methyl 2-[(1S,4R,4aS)-4-methyl-7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(1S,4R,4aS)-4-methyl-7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl]prop-2-enoate
PubChem CID11770770
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namemethyl 2-[(1S,4R,4aS)-4-methyl-7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@H]1CC[C@@H](C)[C@@H]2CCC(=O)C=C12
InChIInChI=1S/C15H20O3/c1-9-4-6-13(10(2)15(17)18-3)14-8-11(16)5-7-12(9)14/h8-9,12-13H,2,4-7H2,1,3H3/t9-,12+,13-/m1/s1
InChIKeyVPNUFZIEMKPAHX-JIMOISOXSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S,4R,4aS)-4-methyl-7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl]prop-2-enoate with MolForge

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Related Compounds

Artemisinic Acid
CID 10922465
(+)-Petasin
CID 5281526
Isopetasin
CID 5318627
2-[(2R,4aS,8aR)-4a-methyl-8-methylidene-7-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 14466181
(4aR,5S,8S,8aR)-5-methyl-8-prop-1-en-2-yl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid
CID 101921655
(-)-Juvabione
CID 86634
1-Cyclohexene-1-carboxylic acid, 4-(1,5-dimethyl-3-oxo-4-hexenyl)-, methyl ester
CID 557966
2-(4,7-Dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl)prop-2-enoic acid
CID 578305
Artemisinate
CID 52940136
(1S,4aS,5R)-1,4a-Dimethyl-6-oxo-5-[2-(2-oxo-2,5-dihydro-furan-3-yl)-ethyl]-decahydro-naphthalene-1-carboxylic acid methyl ester
CID 9997895
1,2,4b-Trimethyl-7-oxo-1,2,3,4,4a,4b,7,9,10,10a-decahydro-phenanthrene-2-carboxylic acid methyl ester
CID 14442756
2,4b-Dimethyl-7-oxo-1,2,3,4,4a,4b,7,9,10,10a-decahydro-phenanthrene-2-carboxylic acid methyl ester
CID 14442760

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,4R,4aS)-4-methyl-7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(1S,4R,4aS)-4-methyl-7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl]prop-2-enoate (CID 11770770) is methyl 2-[(1S,4R,4aS)-4-methyl-7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(1S,4R,4aS)-4-methyl-7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(1S,4R,4aS)-4-methyl-7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl]prop-2-enoate is C=C(C(=O)OC)[C@H]1CC[C@@H](C)[C@@H]2CCC(=O)C=C12.
What is the InChIKey of methyl 2-[(1S,4R,4aS)-4-methyl-7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl]prop-2-enoate?
The InChIKey is VPNUFZIEMKPAHX-JIMOISOXSA-N. The full InChI is InChI=1S/C15H20O3/c1-9-4-6-13(10(2)15(17)18-3)14-8-11(16)5-7-12(9)14/h8-9,12-13H,2,4-7H2,1,3H3/t9-,12+,13-/m1/s1.
What are the key properties of methyl 2-[(1S,4R,4aS)-4-methyl-7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl]prop-2-enoate?
methyl 2-[(1S,4R,4aS)-4-methyl-7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl]prop-2-enoate has a molecular weight of 248.32 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,4R,4aS)-4-methyl-7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl]prop-2-enoate is sourced from PubChem (CID 11770770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).