2-[2-[(3S,5aR,6R,7R,8aS)-6-[(3R)-4-cyclohexyloxy-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid

C26H44O6 — CID 68747723

IUPAC2-[2-[(3S,5aR,6R,7R,8aS)-6-[(3R)-4-cyclohexyloxy-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid
SMILESCCCC(CC[C@@H]1CC[C@@H]2[C@@H](C=C[C@@H](O)COC3CCCCC3)[C@H](O)C[C@@H]2OC1)C(=O)O
InChIInChI=1S/C26H44O6/c1-2-6-19(26(29)30)11-9-18-10-13-23-22(24(28)15-25(23)32-16-18)14-12-20(27)17-31-21-7-4-3-5-8-21/h12,14,18-25,27-28H,2-11,13,15-17H2,1H3,(H,29,30)/t18-,19?,20-,22-,23-,24-,25+/m1/s1
InChIKeyJSVFAKBNUQOJOR-MNFVIUEISA-N
MW452.63 g/mol
LogP4.33
Rot. Bonds11

About 2-[2-[(3S,5aR,6R,7R,8aS)-6-[(3R)-4-cyclohexyloxy-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid

2-[2-[(3S,5aR,6R,7R,8aS)-6-[(3R)-4-cyclohexyloxy-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid (PubChem CID 68747723) has the molecular formula C26H44O6 and a molecular weight of 452.63 g/mol. Its IUPAC name is 2-[2-[(3S,5aR,6R,7R,8aS)-6-[(3R)-4-cyclohexyloxy-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid.

Molecular Properties

Compound Name2-[2-[(3S,5aR,6R,7R,8aS)-6-[(3R)-4-cyclohexyloxy-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid
PubChem CID68747723
Molecular FormulaC26H44O6
Molecular Weight452.63 g/mol
Exact Mass452.31
IUPAC Name2-[2-[(3S,5aR,6R,7R,8aS)-6-[(3R)-4-cyclohexyloxy-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid
SMILESCCCC(CC[C@@H]1CC[C@@H]2[C@@H](C=C[C@@H](O)COC3CCCCC3)[C@H](O)C[C@@H]2OC1)C(=O)O
InChIInChI=1S/C26H44O6/c1-2-6-19(26(29)30)11-9-18-10-13-23-22(24(28)15-25(23)32-16-18)14-12-20(27)17-31-21-7-4-3-5-8-21/h12,14,18-25,27-28H,2-11,13,15-17H2,1H3,(H,29,30)/t18-,19?,20-,22-,23-,24-,25+/m1/s1
InChIKeyJSVFAKBNUQOJOR-MNFVIUEISA-N
XLogP4.33
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.63
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[(3S,5aR,6R,7R,8aS)-6-[(3R)-4-cyclohexyloxy-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S,5aR,6R,7R,8aS)-6-[(3R)-4-cyclohexyloxy-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid?
The IUPAC name of 2-[2-[(3S,5aR,6R,7R,8aS)-6-[(3R)-4-cyclohexyloxy-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid (CID 68747723) is 2-[2-[(3S,5aR,6R,7R,8aS)-6-[(3R)-4-cyclohexyloxy-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid.
What is the SMILES notation for 2-[2-[(3S,5aR,6R,7R,8aS)-6-[(3R)-4-cyclohexyloxy-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid?
The canonical SMILES for 2-[2-[(3S,5aR,6R,7R,8aS)-6-[(3R)-4-cyclohexyloxy-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid is CCCC(CC[C@@H]1CC[C@@H]2[C@@H](C=C[C@@H](O)COC3CCCCC3)[C@H](O)C[C@@H]2OC1)C(=O)O.
What is the InChIKey of 2-[2-[(3S,5aR,6R,7R,8aS)-6-[(3R)-4-cyclohexyloxy-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid?
The InChIKey is JSVFAKBNUQOJOR-MNFVIUEISA-N. The full InChI is InChI=1S/C26H44O6/c1-2-6-19(26(29)30)11-9-18-10-13-23-22(24(28)15-25(23)32-16-18)14-12-20(27)17-31-21-7-4-3-5-8-21/h12,14,18-25,27-28H,2-11,13,15-17H2,1H3,(H,29,30)/t18-,19?,20-,22-,23-,24-,25+/m1/s1.
What are the key properties of 2-[2-[(3S,5aR,6R,7R,8aS)-6-[(3R)-4-cyclohexyloxy-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid?
2-[2-[(3S,5aR,6R,7R,8aS)-6-[(3R)-4-cyclohexyloxy-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid has a molecular weight of 452.63 g/mol, XLogP of 4.33, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S,5aR,6R,7R,8aS)-6-[(3R)-4-cyclohexyloxy-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid is sourced from PubChem (CID 68747723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).