methyl 3-[(1R,3aR,4S,4'S,5S)-1',4,4'-trimethyl-4'-[(1Z,2R)-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 10814525

IUPACmethyl 3-[(1R,3aR,4S,4'S,5S)-1',4,4'-trimethyl-4'-[(1Z,2R)-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)[C@@H]1CC=C2[C@H](CC[C@]23C(C)=CC[C@@]3(C)[C@H](C)/C=C2/C=C(C)C(=O)O2)[C@@]1(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/b23-18-/t22-,24+,25+,29+,30+,31+/m1/s1
InChIKeyNFGNXLJLYMMNSL-VEIKWZLVSA-N
MW478.67 g/mol
LogP7.24
Rot. Bonds6

About methyl 3-[(1R,3aR,4S,4'S,5S)-1',4,4'-trimethyl-4'-[(1Z,2R)-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-[(1R,3aR,4S,4'S,5S)-1',4,4'-trimethyl-4'-[(1Z,2R)-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 10814525) has the molecular formula C31H42O4 and a molecular weight of 478.67 g/mol. Its IUPAC name is methyl 3-[(1R,3aR,4S,4'S,5S)-1',4,4'-trimethyl-4'-[(1Z,2R)-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-[(1R,3aR,4S,4'S,5S)-1',4,4'-trimethyl-4'-[(1Z,2R)-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 CID10814525
Molecular FormulaC31H42O4
Molecular Weight478.67 g/mol
Exact Mass478.31
IUPAC Namemethyl 3-[(1R,3aR,4S,4'S,5S)-1',4,4'-trimethyl-4'-[(1Z,2R)-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)[C@@H]1CC=C2[C@H](CC[C@]23C(C)=CC[C@@]3(C)[C@H](C)/C=C2/C=C(C)C(=O)O2)[C@@]1(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/b23-18-/t22-,24+,25+,29+,30+,31+/m1/s1
InChIKeyNFGNXLJLYMMNSL-VEIKWZLVSA-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-[(1R,3aR,4S,4'S,5S)-1',4,4'-trimethyl-4'-[(1Z,2R)-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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Related Compounds

hiiranlactone C
CID 52912460
3-[(1R,1'S,3aR,4S,5S)-1',4-dimethyl-3'-methylidene-1'-[(1Z,2R)-1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,2'-cyclopentane]-4-yl]propanoic acid
CID 10576117
methyl 3-[(1R,1'S,3aR,4S,5S)-1',4-dimethyl-3'-methylidene-1'-[(1Z,2R)-1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,2'-cyclopentane]-4-yl]propanoate
CID 10624497
3-[(1R,3aR,4S,4'S,5S)-1',4,4'-trimethyl-4'-[(1Z,2R)-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]propanoic acid
CID 10671832
(4R,4aS,7R,7aR)-4,4a,7,7a-tetramethyl-6,7-dihydro-4H-cyclopenta[f][1]benzofuran-2,5-dione
CID 15276259
(5Z)-5-(2-methoxy-2-methylpropylidene)-3-[(5R,9R,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]furan-2-one
CID 56838491
methyl 1,2-dimethyl-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4,5-tetrahydrobenzo[7]annulene-6-carboxylate
CID 75152145
3-[3,3a,6-Trimethyl-3-[1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 85082190
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]propanoic acid
CID 85227068
3-[(3S,3aS,5aR,6R,7S)-3,3a,6-trimethyl-3-[(1Z,2R)-1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 101073849
3-[(1R,1'S,3aR,4S,5R)-1',4-dimethyl-3'-methylidene-1'-[(1Z,2S)-1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,2'-cyclopentane]-4-yl]propanoic acid
CID 101073850
methyl 3-[(1R,1'S,3aR,4S,5R)-1',4-dimethyl-3'-methylidene-1'-[(1Z,2S)-1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,2'-cyclopentane]-4-yl]propanoate
CID 101073851

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,3aR,4S,4'S,5S)-1',4,4'-trimethyl-4'-[(1Z,2R)-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-[(1R,3aR,4S,4'S,5S)-1',4,4'-trimethyl-4'-[(1Z,2R)-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 10814525) is methyl 3-[(1R,3aR,4S,4'S,5S)-1',4,4'-trimethyl-4'-[(1Z,2R)-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-[(1R,3aR,4S,4'S,5S)-1',4,4'-trimethyl-4'-[(1Z,2R)-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-[(1R,3aR,4S,4'S,5S)-1',4,4'-trimethyl-4'-[(1Z,2R)-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)[C@@H]1CC=C2[C@H](CC[C@]23C(C)=CC[C@@]3(C)[C@H](C)/C=C2/C=C(C)C(=O)O2)[C@@]1(C)CCC(=O)OC.
What is the InChIKey of methyl 3-[(1R,3aR,4S,4'S,5S)-1',4,4'-trimethyl-4'-[(1Z,2R)-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-VEIKWZLVSA-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/b23-18-/t22-,24+,25+,29+,30+,31+/m1/s1.
What are the key properties of methyl 3-[(1R,3aR,4S,4'S,5S)-1',4,4'-trimethyl-4'-[(1Z,2R)-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-[(1R,3aR,4S,4'S,5S)-1',4,4'-trimethyl-4'-[(1Z,2R)-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-[(1R,3aR,4S,4'S,5S)-1',4,4'-trimethyl-4'-[(1Z,2R)-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 10814525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).