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

C30H40O4 — CID 10671832

IUPAC3-[(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
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)O
InChIInChI=1S/C30H40O4/c1-18(2)23-8-9-25-24(28(23,6)13-12-26(31)32)11-15-30(25)20(4)10-14-29(30,7)21(5)17-22-16-19(3)27(33)34-22/h9-10,16-17,21,23-24H,1,8,11-15H2,2-7H3,(H,31,32)/b22-17-/t21-,23+,24+,28+,29+,30+/m1/s1
InChIKeyKZXGQBBDMVLTOX-ZAXMZARQSA-N
MW464.65 g/mol
LogP7.16
Rot. Bonds6

About 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

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 (PubChem CID 10671832) has the molecular formula C30H40O4 and a molecular weight of 464.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID10671832
Molecular FormulaC30H40O4
Molecular Weight464.65 g/mol
Exact Mass464.29
IUPAC Name3-[(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
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)O
InChIInChI=1S/C30H40O4/c1-18(2)23-8-9-25-24(28(23,6)13-12-26(31)32)11-15-30(25)20(4)10-14-29(30,7)21(5)17-22-16-19(3)27(33)34-22/h9-10,16-17,21,23-24H,1,8,11-15H2,2-7H3,(H,31,32)/b22-17-/t21-,23+,24+,28+,29+,30+/m1/s1
InChIKeyKZXGQBBDMVLTOX-ZAXMZARQSA-N
XLogP7.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(3R,3aR,10bR)-3-((1S)-1-((2S)-3,6-Dihydro-5-methyl-6-oxo-2H-pyran-2-yl)ethyl)-1,2,3,3a,4,5,8,10b-octahydro-3a,10b-dimethyl-8-(1-methylethylidene)cyclohept(e)indene-7-propanoic acid
CID 451865
(4aR,5S)-3,4a-Dimethyl-2-oxo-2,4,4a,5,6,7-hexahydro-naphtho[2,3-b]furan-5-carboxylic acid
CID 477028
(3R,3aR,5aS,6S,10aR,10bS)-3-((1R,2E,4E)-5-Carboxy-1-methyl-2,4-hexadien-1-yl)-2,3,3a,4,5,5a,6,8,10a,10b-decahydro-3a,5a,7,10b-tetramethyl-8-oxo-1H-cyclopenta(7,8)naphtho(2,3-b)furan-6-propanoic acid
CID 57518365
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
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
(4R,4aS,7R,7aR)-4,4a,7,7a-tetramethyl-6,7-dihydro-4H-cyclopenta[f][1]benzofuran-2,5-dione
CID 15276259
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)O.
What is the InChIKey of 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?
The InChIKey is KZXGQBBDMVLTOX-ZAXMZARQSA-N. The full InChI is InChI=1S/C30H40O4/c1-18(2)23-8-9-25-24(28(23,6)13-12-26(31)32)11-15-30(25)20(4)10-14-29(30,7)21(5)17-22-16-19(3)27(33)34-22/h9-10,16-17,21,23-24H,1,8,11-15H2,2-7H3,(H,31,32)/b22-17-/t21-,23+,24+,28+,29+,30+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 464.65 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10671832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).