[(3R,5aR,6R,7R,8aS)-7-(oxan-2-yloxy)-6-[(3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methanol

C30H44O7 — CID 68746538

IUPAC[(3R,5aR,6R,7R,8aS)-7-(oxan-2-yloxy)-6-[(3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methanol
SMILESOC[C@H]1CC[C@@H]2[C@@H](C=C[C@H](COc3ccccc3)OC3CCCCO3)[C@H](OC3CCCCO3)C[C@@H]2OC1
InChIInChI=1S/C30H44O7/c31-19-22-12-14-25-26(28(18-27(25)35-20-22)37-30-11-5-7-17-33-30)15-13-24(36-29-10-4-6-16-32-29)21-34-23-8-2-1-3-9-23/h1-3,8-9,13,15,22,24-31H,4-7,10-12,14,16-21H2/t22-,24-,25-,26-,27+,28-,29?,30?/m1/s1
InChIKeyFEXRVOULUXRDHC-NUFFZBMHSA-N
MW516.68 g/mol
LogP4.87
Rot. Bonds10

About [(3R,5aR,6R,7R,8aS)-7-(oxan-2-yloxy)-6-[(3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methanol

[(3R,5aR,6R,7R,8aS)-7-(oxan-2-yloxy)-6-[(3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methanol (PubChem CID 68746538) has the molecular formula C30H44O7 and a molecular weight of 516.68 g/mol. Its IUPAC name is [(3R,5aR,6R,7R,8aS)-7-(oxan-2-yloxy)-6-[(3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,5aR,6R,7R,8aS)-7-(oxan-2-yloxy)-6-[(3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methanol
PubChem CID68746538
Molecular FormulaC30H44O7
Molecular Weight516.68 g/mol
Exact Mass516.31
IUPAC Name[(3R,5aR,6R,7R,8aS)-7-(oxan-2-yloxy)-6-[(3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methanol
SMILESOC[C@H]1CC[C@@H]2[C@@H](C=C[C@H](COc3ccccc3)OC3CCCCO3)[C@H](OC3CCCCO3)C[C@@H]2OC1
InChIInChI=1S/C30H44O7/c31-19-22-12-14-25-26(28(18-27(25)35-20-22)37-30-11-5-7-17-33-30)15-13-24(36-29-10-4-6-16-32-29)21-34-23-8-2-1-3-9-23/h1-3,8-9,13,15,22,24-31H,4-7,10-12,14,16-21H2/t22-,24-,25-,26-,27+,28-,29?,30?/m1/s1
InChIKeyFEXRVOULUXRDHC-NUFFZBMHSA-N
XLogP4.87
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.68
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,5aR,6R,7R,8aS)-7-(oxan-2-yloxy)-6-[(3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methanol with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-7-(oxan-2-yloxy)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid
CID 68748280
(Z)-7-[(1R,2R,3R,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid
CID 67859580
propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-7-(oxan-2-yloxy)-6-[(E)-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate
CID 68748821
(2R)-1-[5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]but-3-yn-2-ol
CID 173359822
methyl 5-[(3aR,4R,5R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate
CID 70530789
(2R,3aR,4S,5S,6aR)-5-(oxan-2-yloxy)-4-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 70389974
2-[(2R)-4-[(1R,2R,3S,5R)-3,5-bis(oxan-2-yloxy)-2-prop-2-enylcyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-yl]oxyoxane
CID 91276620
3-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]propanoic acid
CID 134157766
(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E)-2-[2-(phenoxymethyl)-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 22803372
(3aR,4R,5R,6aS)-4-[(E,3S)-4-cyclohex-3-en-1-yl-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 70414188
(6Z,8aR,9R,10R,11aS)-10-(oxan-2-yloxy)-9-[(E)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one
CID 134590907
4-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
CID 68751708

Frequently Asked Questions

What is the IUPAC name of [(3R,5aR,6R,7R,8aS)-7-(oxan-2-yloxy)-6-[(3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methanol?
The IUPAC name of [(3R,5aR,6R,7R,8aS)-7-(oxan-2-yloxy)-6-[(3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methanol (CID 68746538) is [(3R,5aR,6R,7R,8aS)-7-(oxan-2-yloxy)-6-[(3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methanol.
What is the SMILES notation for [(3R,5aR,6R,7R,8aS)-7-(oxan-2-yloxy)-6-[(3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methanol?
The canonical SMILES for [(3R,5aR,6R,7R,8aS)-7-(oxan-2-yloxy)-6-[(3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methanol is OC[C@H]1CC[C@@H]2[C@@H](C=C[C@H](COc3ccccc3)OC3CCCCO3)[C@H](OC3CCCCO3)C[C@@H]2OC1.
What is the InChIKey of [(3R,5aR,6R,7R,8aS)-7-(oxan-2-yloxy)-6-[(3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methanol?
The InChIKey is FEXRVOULUXRDHC-NUFFZBMHSA-N. The full InChI is InChI=1S/C30H44O7/c31-19-22-12-14-25-26(28(18-27(25)35-20-22)37-30-11-5-7-17-33-30)15-13-24(36-29-10-4-6-16-32-29)21-34-23-8-2-1-3-9-23/h1-3,8-9,13,15,22,24-31H,4-7,10-12,14,16-21H2/t22-,24-,25-,26-,27+,28-,29?,30?/m1/s1.
What are the key properties of [(3R,5aR,6R,7R,8aS)-7-(oxan-2-yloxy)-6-[(3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methanol?
[(3R,5aR,6R,7R,8aS)-7-(oxan-2-yloxy)-6-[(3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methanol has a molecular weight of 516.68 g/mol, XLogP of 4.87, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5aR,6R,7R,8aS)-7-(oxan-2-yloxy)-6-[(3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methanol is sourced from PubChem (CID 68746538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).