(1R,3aS,5aR,6R,8aR,10aR)-6-[(1S)-1-carboxyethyl]-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid

C24H36O4 — CID 163012675

IUPAC(1R,3aS,5aR,6R,8aR,10aR)-6-[(1S)-1-carboxyethyl]-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid
SMILESC[C@H](C(=O)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@](C)(C(=O)O)[C@@H]1CC3
InChIInChI=1S/C24H36O4/c1-14(19(25)26)15-8-10-24(5)17-6-7-18-21(2,12-13-22(18,3)20(27)28)16(17)9-11-23(15,24)4/h14-15,18H,6-13H2,1-5H3,(H,25,26)(H,27,28)/t14-,15+,18+,21+,22+,23+,24-/m0/s1
InChIKeyIHPQSEQTJKDJKV-QVRPXHHCSA-N
MW388.55 g/mol
LogP5.52
Rot. Bonds3

About (1R,3aS,5aR,6R,8aR,10aR)-6-[(1S)-1-carboxyethyl]-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid

(1R,3aS,5aR,6R,8aR,10aR)-6-[(1S)-1-carboxyethyl]-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid (PubChem CID 163012675) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is (1R,3aS,5aR,6R,8aR,10aR)-6-[(1S)-1-carboxyethyl]-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3aS,5aR,6R,8aR,10aR)-6-[(1S)-1-carboxyethyl]-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid
PubChem CID163012675
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name(1R,3aS,5aR,6R,8aR,10aR)-6-[(1S)-1-carboxyethyl]-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid
SMILESC[C@H](C(=O)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@](C)(C(=O)O)[C@@H]1CC3
InChIInChI=1S/C24H36O4/c1-14(19(25)26)15-8-10-24(5)17-6-7-18-21(2,12-13-22(18,3)20(27)28)16(17)9-11-23(15,24)4/h14-15,18H,6-13H2,1-5H3,(H,25,26)(H,27,28)/t14-,15+,18+,21+,22+,23+,24-/m0/s1
InChIKeyIHPQSEQTJKDJKV-QVRPXHHCSA-N
XLogP5.52
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3aS,5aR,6R,8aR,10aR)-6-[(1S)-1-carboxyethyl]-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid with MolForge

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Related Compounds

16-Deoxyporicoic Acid B
CID 16736458
Poricoic Acid C
CID 56668247
Poricoic Acid Cm
CID 16736060
Fomefficinic acid a
CID 11431307
Isozizanoic acid
CID 27749
(1S,6S)-6-[(3R)-3-[(1'S,3R,6S,7S,7aS)-7-(2-carboxyethyl)-1',7-dimethyl-3'-methylidene-6-prop-1-en-2-ylspiro[2,5,6,7a-tetrahydro-1H-indene-3,2'-cyclopentane]-1'-yl]butanoyl]-1-methyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid
CID 57342269
(1R,6R)-6-[(3R)-3-[(1'S,3R,6S,7S,7aS)-7-(2-carboxyethyl)-1',7-dimethyl-3'-methylidene-6-prop-1-en-2-ylspiro[2,5,6,7a-tetrahydro-1H-indene-3,2'-cyclopentane]-1'-yl]butanoyl]-1-methyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid
CID 127027697
(2R)-2-[(3R,3aR,5aS,6R,7R,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid
CID 139050970
2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid
CID 16757534
Piptolinic acid B
CID 139590867
KadsuracoccinicacidB
CID 145709293
Manwuweizic acid
CID 14104874

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,6R,8aR,10aR)-6-[(1S)-1-carboxyethyl]-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid?
The IUPAC name of (1R,3aS,5aR,6R,8aR,10aR)-6-[(1S)-1-carboxyethyl]-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid (CID 163012675) is (1R,3aS,5aR,6R,8aR,10aR)-6-[(1S)-1-carboxyethyl]-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid.
What is the SMILES notation for (1R,3aS,5aR,6R,8aR,10aR)-6-[(1S)-1-carboxyethyl]-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid?
The canonical SMILES for (1R,3aS,5aR,6R,8aR,10aR)-6-[(1S)-1-carboxyethyl]-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid is C[C@H](C(=O)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@](C)(C(=O)O)[C@@H]1CC3.
What is the InChIKey of (1R,3aS,5aR,6R,8aR,10aR)-6-[(1S)-1-carboxyethyl]-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid?
The InChIKey is IHPQSEQTJKDJKV-QVRPXHHCSA-N. The full InChI is InChI=1S/C24H36O4/c1-14(19(25)26)15-8-10-24(5)17-6-7-18-21(2,12-13-22(18,3)20(27)28)16(17)9-11-23(15,24)4/h14-15,18H,6-13H2,1-5H3,(H,25,26)(H,27,28)/t14-,15+,18+,21+,22+,23+,24-/m0/s1.
What are the key properties of (1R,3aS,5aR,6R,8aR,10aR)-6-[(1S)-1-carboxyethyl]-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid?
(1R,3aS,5aR,6R,8aR,10aR)-6-[(1S)-1-carboxyethyl]-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid has a molecular weight of 388.55 g/mol, XLogP of 5.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,5aR,6R,8aR,10aR)-6-[(1S)-1-carboxyethyl]-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid is sourced from PubChem (CID 163012675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).