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

C30H40O4 — CID 10576117

About 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

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 (PubChem CID 10576117) has the molecular formula C30H40O4 and a molecular weight of 464.65 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 10576117
• Molecular Formula: C30H40O4
• Molecular Weight: 464.65 g/mol
• Exact Mass: 464.29
• IUPAC Name: 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
• SMILES: 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
• InChI: 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/h9,16-17,21,23-24H,1,4,8,10-15H2,2-3,5-7H3,(H,31,32)/b22-17-/t21-,23+,24+,28+,29+,30+/m1/s1
• InChIKey: DYOXXVQSGJXSDF-ZAXMZARQSA-N
• XLogP: 7.16
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.65
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 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,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?

The InChIKey is DYOXXVQSGJXSDF-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/h9,16-17,21,23-24H,1,4,8,10-15H2,2-3,5-7H3,(H,31,32)/b22-17-/t21-,23+,24+,28+,29+,30+/m1/s1.

What are the key properties of 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?

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 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,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 is sourced from PubChem (CID 10576117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).