(2R,6R)-6-[(1'S,2R,3aR,4S,5S)-4-(2-carboxyethyl)-1',4-dimethyl-3'-methylidene-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-1H-indene-2,2'-cyclopentane]-1'-yl]-2-methyl-4-oxoheptanoic acid

C30H44O5 — CID 163195347

IUPAC(2R,6R)-6-[(1'S,2R,3aR,4S,5S)-4-(2-carboxyethyl)-1',4-dimethyl-3'-methylidene-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-1H-indene-2,2'-cyclopentane]-1'-yl]-2-methyl-4-oxoheptanoic acid
SMILESC=C(C)[C@@H]1CC=C2C[C@]3(C[C@H]2[C@@]1(C)CCC(=O)O)C(=C)CC[C@@]3(C)[C@H](C)CC(=O)C[C@@H](C)C(=O)O
InChIInChI=1S/C30H44O5/c1-18(2)24-9-8-22-16-30(17-25(22)28(24,6)12-11-26(32)33)20(4)10-13-29(30,7)21(5)15-23(31)14-19(3)27(34)35/h8,19,21,24-25H,1,4,9-17H2,2-3,5-7H3,(H,32,33)(H,34,35)/t19-,21-,24+,25-,28+,29+,30+/m1/s1
InChIKeyQDMMUVWIKPTNHN-GRDCQMQTSA-N
MW484.68 g/mol
LogP6.84
Rot. Bonds10

About (2R,6R)-6-[(1'S,2R,3aR,4S,5S)-4-(2-carboxyethyl)-1',4-dimethyl-3'-methylidene-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-1H-indene-2,2'-cyclopentane]-1'-yl]-2-methyl-4-oxoheptanoic acid

(2R,6R)-6-[(1'S,2R,3aR,4S,5S)-4-(2-carboxyethyl)-1',4-dimethyl-3'-methylidene-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-1H-indene-2,2'-cyclopentane]-1'-yl]-2-methyl-4-oxoheptanoic acid (PubChem CID 163195347) has the molecular formula C30H44O5 and a molecular weight of 484.68 g/mol. Its IUPAC name is (2R,6R)-6-[(1'S,2R,3aR,4S,5S)-4-(2-carboxyethyl)-1',4-dimethyl-3'-methylidene-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-1H-indene-2,2'-cyclopentane]-1'-yl]-2-methyl-4-oxoheptanoic acid.

Molecular Properties

Compound Name(2R,6R)-6-[(1'S,2R,3aR,4S,5S)-4-(2-carboxyethyl)-1',4-dimethyl-3'-methylidene-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-1H-indene-2,2'-cyclopentane]-1'-yl]-2-methyl-4-oxoheptanoic acid
PubChem CID163195347
Molecular FormulaC30H44O5
Molecular Weight484.68 g/mol
Exact Mass484.32
IUPAC Name(2R,6R)-6-[(1'S,2R,3aR,4S,5S)-4-(2-carboxyethyl)-1',4-dimethyl-3'-methylidene-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-1H-indene-2,2'-cyclopentane]-1'-yl]-2-methyl-4-oxoheptanoic acid
SMILESC=C(C)[C@@H]1CC=C2C[C@]3(C[C@H]2[C@@]1(C)CCC(=O)O)C(=C)CC[C@@]3(C)[C@H](C)CC(=O)C[C@@H](C)C(=O)O
InChIInChI=1S/C30H44O5/c1-18(2)24-9-8-22-16-30(17-25(22)28(24,6)12-11-26(32)33)20(4)10-13-29(30,7)21(5)15-23(31)14-19(3)27(34)35/h8,19,21,24-25H,1,4,9-17H2,2-3,5-7H3,(H,32,33)(H,34,35)/t19-,21-,24+,25-,28+,29+,30+/m1/s1
InChIKeyQDMMUVWIKPTNHN-GRDCQMQTSA-N
XLogP6.84
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,6R)-6-[(1'S,2R,3aR,4S,5S)-4-(2-carboxyethyl)-1',4-dimethyl-3'-methylidene-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-1H-indene-2,2'-cyclopentane]-1'-yl]-2-methyl-4-oxoheptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-6-[(1'S,2R,3aR,4S,5S)-4-(2-carboxyethyl)-1',4-dimethyl-3'-methylidene-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-1H-indene-2,2'-cyclopentane]-1'-yl]-2-methyl-4-oxoheptanoic acid?
The IUPAC name of (2R,6R)-6-[(1'S,2R,3aR,4S,5S)-4-(2-carboxyethyl)-1',4-dimethyl-3'-methylidene-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-1H-indene-2,2'-cyclopentane]-1'-yl]-2-methyl-4-oxoheptanoic acid (CID 163195347) is (2R,6R)-6-[(1'S,2R,3aR,4S,5S)-4-(2-carboxyethyl)-1',4-dimethyl-3'-methylidene-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-1H-indene-2,2'-cyclopentane]-1'-yl]-2-methyl-4-oxoheptanoic acid.
What is the SMILES notation for (2R,6R)-6-[(1'S,2R,3aR,4S,5S)-4-(2-carboxyethyl)-1',4-dimethyl-3'-methylidene-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-1H-indene-2,2'-cyclopentane]-1'-yl]-2-methyl-4-oxoheptanoic acid?
The canonical SMILES for (2R,6R)-6-[(1'S,2R,3aR,4S,5S)-4-(2-carboxyethyl)-1',4-dimethyl-3'-methylidene-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-1H-indene-2,2'-cyclopentane]-1'-yl]-2-methyl-4-oxoheptanoic acid is C=C(C)[C@@H]1CC=C2C[C@]3(C[C@H]2[C@@]1(C)CCC(=O)O)C(=C)CC[C@@]3(C)[C@H](C)CC(=O)C[C@@H](C)C(=O)O.
What is the InChIKey of (2R,6R)-6-[(1'S,2R,3aR,4S,5S)-4-(2-carboxyethyl)-1',4-dimethyl-3'-methylidene-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-1H-indene-2,2'-cyclopentane]-1'-yl]-2-methyl-4-oxoheptanoic acid?
The InChIKey is QDMMUVWIKPTNHN-GRDCQMQTSA-N. The full InChI is InChI=1S/C30H44O5/c1-18(2)24-9-8-22-16-30(17-25(22)28(24,6)12-11-26(32)33)20(4)10-13-29(30,7)21(5)15-23(31)14-19(3)27(34)35/h8,19,21,24-25H,1,4,9-17H2,2-3,5-7H3,(H,32,33)(H,34,35)/t19-,21-,24+,25-,28+,29+,30+/m1/s1.
What are the key properties of (2R,6R)-6-[(1'S,2R,3aR,4S,5S)-4-(2-carboxyethyl)-1',4-dimethyl-3'-methylidene-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-1H-indene-2,2'-cyclopentane]-1'-yl]-2-methyl-4-oxoheptanoic acid?
(2R,6R)-6-[(1'S,2R,3aR,4S,5S)-4-(2-carboxyethyl)-1',4-dimethyl-3'-methylidene-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-1H-indene-2,2'-cyclopentane]-1'-yl]-2-methyl-4-oxoheptanoic acid has a molecular weight of 484.68 g/mol, XLogP of 6.84, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-6-[(1'S,2R,3aR,4S,5S)-4-(2-carboxyethyl)-1',4-dimethyl-3'-methylidene-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-1H-indene-2,2'-cyclopentane]-1'-yl]-2-methyl-4-oxoheptanoic acid is sourced from PubChem (CID 163195347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).