(3aR,4R,5R,6aS)-5-[(4-methoxyphenyl)methoxy]-4-[(E,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

C33H46O6 — CID 172713397

IUPAC(3aR,4R,5R,6aS)-5-[(4-methoxyphenyl)methoxy]-4-[(E,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCCCC[C@H](C)C[C@@H](/C=C/[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1OCc1ccc(OC)cc1)OCc1ccc(OC)cc1
InChIInChI=1S/C33H46O6/c1-5-6-7-23(2)18-28(37-21-24-8-12-26(35-3)13-9-24)16-17-29-30-19-33(34)39-32(30)20-31(29)38-22-25-10-14-27(36-4)15-11-25/h8-17,23,28-34H,5-7,18-22H2,1-4H3/b17-16+/t23-,28+,29+,30+,31+,32-,33?/m0/s1
InChIKeyFNSFOFFQKAQBNC-WCGASYRISA-N
MW538.73 g/mol
LogP6.69
Rot. Bonds15

About (3aR,4R,5R,6aS)-5-[(4-methoxyphenyl)methoxy]-4-[(E,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

(3aR,4R,5R,6aS)-5-[(4-methoxyphenyl)methoxy]-4-[(E,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (PubChem CID 172713397) has the molecular formula C33H46O6 and a molecular weight of 538.73 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-5-[(4-methoxyphenyl)methoxy]-4-[(E,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-5-[(4-methoxyphenyl)methoxy]-4-[(E,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
PubChem CID172713397
Molecular FormulaC33H46O6
Molecular Weight538.73 g/mol
Exact Mass538.33
IUPAC Name(3aR,4R,5R,6aS)-5-[(4-methoxyphenyl)methoxy]-4-[(E,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCCCC[C@H](C)C[C@@H](/C=C/[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1OCc1ccc(OC)cc1)OCc1ccc(OC)cc1
InChIInChI=1S/C33H46O6/c1-5-6-7-23(2)18-28(37-21-24-8-12-26(35-3)13-9-24)16-17-29-30-19-33(34)39-32(30)20-31(29)38-22-25-10-14-27(36-4)15-11-25/h8-17,23,28-34H,5-7,18-22H2,1-4H3/b17-16+/t23-,28+,29+,30+,31+,32-,33?/m0/s1
InChIKeyFNSFOFFQKAQBNC-WCGASYRISA-N
XLogP6.69
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.73
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,4R,5R,6aS)-5-[(4-methoxyphenyl)methoxy]-4-[(E,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-5-[(4-methoxyphenyl)methoxy]-4-[(E,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The IUPAC name of (3aR,4R,5R,6aS)-5-[(4-methoxyphenyl)methoxy]-4-[(E,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (CID 172713397) is (3aR,4R,5R,6aS)-5-[(4-methoxyphenyl)methoxy]-4-[(E,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.
What is the SMILES notation for (3aR,4R,5R,6aS)-5-[(4-methoxyphenyl)methoxy]-4-[(E,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The canonical SMILES for (3aR,4R,5R,6aS)-5-[(4-methoxyphenyl)methoxy]-4-[(E,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is CCCC[C@H](C)C[C@@H](/C=C/[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1OCc1ccc(OC)cc1)OCc1ccc(OC)cc1.
What is the InChIKey of (3aR,4R,5R,6aS)-5-[(4-methoxyphenyl)methoxy]-4-[(E,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The InChIKey is FNSFOFFQKAQBNC-WCGASYRISA-N. The full InChI is InChI=1S/C33H46O6/c1-5-6-7-23(2)18-28(37-21-24-8-12-26(35-3)13-9-24)16-17-29-30-19-33(34)39-32(30)20-31(29)38-22-25-10-14-27(36-4)15-11-25/h8-17,23,28-34H,5-7,18-22H2,1-4H3/b17-16+/t23-,28+,29+,30+,31+,32-,33?/m0/s1.
What are the key properties of (3aR,4R,5R,6aS)-5-[(4-methoxyphenyl)methoxy]-4-[(E,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
(3aR,4R,5R,6aS)-5-[(4-methoxyphenyl)methoxy]-4-[(E,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol has a molecular weight of 538.73 g/mol, XLogP of 6.69, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-5-[(4-methoxyphenyl)methoxy]-4-[(E,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 172713397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).