methyl 3-[1',4,4'-trimethyl-4'-[1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoate

C31H42O4 — CID 85276952

IUPACmethyl 3-[1',4,4'-trimethyl-4'-[1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoate
SMILESC=C(C)C1CC=C2C(CCC23C(C)=CCC3(C)C(C)C=C2C=C(C)C(=O)O2)C1(C)CCC(=O)OC
InChIInChI=1S/C31H42O4/c1-19(2)24-9-10-26-25(29(24,6)14-13-27(32)34-8)12-16-31(26)21(4)11-15-30(31,7)22(5)18-23-17-20(3)28(33)35-23/h10-11,17-18,22,24-25H,1,9,12-16H2,2-8H3
InChIKeyNFGNXLJLYMMNSL-UHFFFAOYSA-N
MW478.67 g/mol
LogP7.24
Rot. Bonds6

About methyl 3-[1',4,4'-trimethyl-4'-[1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoate

methyl 3-[1',4,4'-trimethyl-4'-[1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoate (PubChem CID 85276952) has the molecular formula C31H42O4 and a molecular weight of 478.67 g/mol. Its IUPAC name is methyl 3-[1',4,4'-trimethyl-4'-[1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1',4,4'-trimethyl-4'-[1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoate
PubChem CID85276952
Molecular FormulaC31H42O4
Molecular Weight478.67 g/mol
Exact Mass478.31
IUPAC Namemethyl 3-[1',4,4'-trimethyl-4'-[1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoate
SMILESC=C(C)C1CC=C2C(CCC23C(C)=CCC3(C)C(C)C=C2C=C(C)C(=O)O2)C1(C)CCC(=O)OC
InChIInChI=1S/C31H42O4/c1-19(2)24-9-10-26-25(29(24,6)14-13-27(32)34-8)12-16-31(26)21(4)11-15-30(31,7)22(5)18-23-17-20(3)28(33)35-23/h10-11,17-18,22,24-25H,1,9,12-16H2,2-8H3
InChIKeyNFGNXLJLYMMNSL-UHFFFAOYSA-N
XLogP7.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[1',4,4'-trimethyl-4'-[1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[4'-[1-(2-hydroxy-4-methyl-5-oxofuran-2-yl)propan-2-yl]-1',4,4'-trimethyl-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoate
CID 163041573
3-[(3R,3aR,5aS,6S,7S,9bR)-3a,6,9b-trimethyl-3-[(2R)-6-methylhept-5-en-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 11259251
(3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-(3-methoxy-3-oxopropyl)-3,7,10a,10b,12a-pentamethyl-8-prop-1-en-2-yl-2,4,4a,6,6a,8,9,10,11,12-decahydro-1H-chrysene-3-carboxylic acid
CID 50942505
methyl 3-[(1S,4R,5R,6S,9S)-10-(hydroxymethyl)-5-methyl-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodec-10-enyl]propanoate
CID 5316692
17-(2-carboxyethyl)-1,3,12,17-tetramethyl-16-prop-1-en-2-yl-6-oxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-5(9),7,13-triene-8-carboxylic acid
CID 76511396
methyl 3-[(3S,3aS,5aR,6S,9aR,9bS)-3-[(2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 90999483
(5E)-3-methyl-5-[(2R)-2-[(5R,9R,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propylidene]furan-2-one
CID 91715819
methyl 3-[(1R,4R,5R,6S,9S)-10-(2-cyano-2-diethoxyphosphorylethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate
CID 122179743
3-[(1S,2S,4aR,4bR,6aS,10aR,12aS)-1,4a,6a,9,9,10a-hexamethyl-8-oxo-2-prop-1-en-2-yl-2,3,4,4b,5,6,7,10,12,12a-decahydrochrysen-1-yl]propanoic acid
CID 162911349
methyl 3-[(3S,3aR,5aS,6S,7S,9aR,9bR)-3-[(2S,5S)-5-acetyloxy-2-hydroxy-6-methylhept-6-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 162891295
3-[(1S,2S,6S)-2-[2-[(1S,4aR,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoic acid
CID 161277651
methyl (Z,6Z)-6-[(3aS,6S,7S,9aS,9bS)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoate
CID 46174605

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1',4,4'-trimethyl-4'-[1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoate?
The IUPAC name of methyl 3-[1',4,4'-trimethyl-4'-[1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoate (CID 85276952) is methyl 3-[1',4,4'-trimethyl-4'-[1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoate.
What is the SMILES notation for methyl 3-[1',4,4'-trimethyl-4'-[1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoate?
The canonical SMILES for methyl 3-[1',4,4'-trimethyl-4'-[1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoate is C=C(C)C1CC=C2C(CCC23C(C)=CCC3(C)C(C)C=C2C=C(C)C(=O)O2)C1(C)CCC(=O)OC.
What is the InChIKey of methyl 3-[1',4,4'-trimethyl-4'-[1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoate?
The InChIKey is NFGNXLJLYMMNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O4/c1-19(2)24-9-10-26-25(29(24,6)14-13-27(32)34-8)12-16-31(26)21(4)11-15-30(31,7)22(5)18-23-17-20(3)28(33)35-23/h10-11,17-18,22,24-25H,1,9,12-16H2,2-8H3.
What are the key properties of methyl 3-[1',4,4'-trimethyl-4'-[1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoate?
methyl 3-[1',4,4'-trimethyl-4'-[1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoate has a molecular weight of 478.67 g/mol, XLogP of 7.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1',4,4'-trimethyl-4'-[1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoate is sourced from PubChem (CID 85276952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).