(2R,3R,3aR,10aS)-3-[(E)-5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl]-2-hydroxy-9-methyl-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid

C24H34O6 — CID 178066654

IUPAC(2R,3R,3aR,10aS)-3-[(E)-5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl]-2-hydroxy-9-methyl-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid
SMILESCCOCC(C)(C)C(O)/C=C/[C@@H]1[C@H]2CCc3ccc(C(=O)O)c(C)c3O[C@H]2C[C@H]1O
InChIInChI=1S/C24H34O6/c1-5-29-13-24(3,4)21(26)11-10-17-18-9-7-15-6-8-16(23(27)28)14(2)22(15)30-20(18)12-19(17)25/h6,8,10-11,17-21,25-26H,5,7,9,12-13H2,1-4H3,(H,27,28)/b11-10+/t17-,18-,19-,20+,21?/m1/s1
InChIKeyGTPDHJLMVNOLRH-HJCIYNKISA-N
MW418.53 g/mol
LogP3.36
Rot. Bonds7

About (2R,3R,3aR,10aS)-3-[(E)-5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl]-2-hydroxy-9-methyl-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid

(2R,3R,3aR,10aS)-3-[(E)-5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl]-2-hydroxy-9-methyl-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid (PubChem CID 178066654) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is (2R,3R,3aR,10aS)-3-[(E)-5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl]-2-hydroxy-9-methyl-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,3aR,10aS)-3-[(E)-5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl]-2-hydroxy-9-methyl-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid
PubChem CID178066654
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name(2R,3R,3aR,10aS)-3-[(E)-5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl]-2-hydroxy-9-methyl-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid
SMILESCCOCC(C)(C)C(O)/C=C/[C@@H]1[C@H]2CCc3ccc(C(=O)O)c(C)c3O[C@H]2C[C@H]1O
InChIInChI=1S/C24H34O6/c1-5-29-13-24(3,4)21(26)11-10-17-18-9-7-15-6-8-16(23(27)28)14(2)22(15)30-20(18)12-19(17)25/h6,8,10-11,17-21,25-26H,5,7,9,12-13H2,1-4H3,(H,27,28)/b11-10+/t17-,18-,19-,20+,21?/m1/s1
InChIKeyGTPDHJLMVNOLRH-HJCIYNKISA-N
XLogP3.36
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3R,3aR,10aS)-3-[(E)-5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl]-2-hydroxy-9-methyl-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aR,10aS)-3-[(E)-5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl]-2-hydroxy-9-methyl-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid?
The IUPAC name of (2R,3R,3aR,10aS)-3-[(E)-5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl]-2-hydroxy-9-methyl-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid (CID 178066654) is (2R,3R,3aR,10aS)-3-[(E)-5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl]-2-hydroxy-9-methyl-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid.
What is the SMILES notation for (2R,3R,3aR,10aS)-3-[(E)-5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl]-2-hydroxy-9-methyl-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid?
The canonical SMILES for (2R,3R,3aR,10aS)-3-[(E)-5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl]-2-hydroxy-9-methyl-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid is CCOCC(C)(C)C(O)/C=C/[C@@H]1[C@H]2CCc3ccc(C(=O)O)c(C)c3O[C@H]2C[C@H]1O.
What is the InChIKey of (2R,3R,3aR,10aS)-3-[(E)-5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl]-2-hydroxy-9-methyl-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid?
The InChIKey is GTPDHJLMVNOLRH-HJCIYNKISA-N. The full InChI is InChI=1S/C24H34O6/c1-5-29-13-24(3,4)21(26)11-10-17-18-9-7-15-6-8-16(23(27)28)14(2)22(15)30-20(18)12-19(17)25/h6,8,10-11,17-21,25-26H,5,7,9,12-13H2,1-4H3,(H,27,28)/b11-10+/t17-,18-,19-,20+,21?/m1/s1.
What are the key properties of (2R,3R,3aR,10aS)-3-[(E)-5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl]-2-hydroxy-9-methyl-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid?
(2R,3R,3aR,10aS)-3-[(E)-5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl]-2-hydroxy-9-methyl-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid has a molecular weight of 418.53 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aR,10aS)-3-[(E)-5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl]-2-hydroxy-9-methyl-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid is sourced from PubChem (CID 178066654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).