(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

C27H42O6 — CID 70414188

IUPAC(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
SMILESOC1C[C@@H]2[C@@H](/C=C/[C@H](CC3CC=CCC3)OC3CCCCO3)[C@H](OC3CCCCO3)C[C@@H]2O1
InChIInChI=1S/C27H42O6/c28-25-17-22-21(23(18-24(22)32-25)33-27-11-5-7-15-30-27)13-12-20(16-19-8-2-1-3-9-19)31-26-10-4-6-14-29-26/h1-2,12-13,19-28H,3-11,14-18H2/b13-12+/t19?,20-,21-,22-,23-,24+,25?,26?,27?/m1/s1
InChIKeyHXVFIVIQIZQZRL-BZUJBENCSA-N
MW462.63 g/mol
LogP4.86
Rot. Bonds8

About (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

(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 (PubChem CID 70414188) has the molecular formula C27H42O6 and a molecular weight of 462.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70414188
Molecular FormulaC27H42O6
Molecular Weight462.63 g/mol
Exact Mass462.30
IUPAC Name(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
SMILESOC1C[C@@H]2[C@@H](/C=C/[C@H](CC3CC=CCC3)OC3CCCCO3)[C@H](OC3CCCCO3)C[C@@H]2O1
InChIInChI=1S/C27H42O6/c28-25-17-22-21(23(18-24(22)32-25)33-27-11-5-7-15-30-27)13-12-20(16-19-8-2-1-3-9-19)31-26-10-4-6-14-29-26/h1-2,12-13,19-28H,3-11,14-18H2/b13-12+/t19?,20-,21-,22-,23-,24+,25?,26?,27?/m1/s1
InChIKeyHXVFIVIQIZQZRL-BZUJBENCSA-N
XLogP4.86
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.63
LogP ≤ 54.86
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)-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 with MolForge

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Launch Full Analysis

Related Compounds

(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-5-ynyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 22827413
(3aR,4R,5R,6aS)-4-[(3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 70414653
(3aR,4R,5R,6aS)-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 67906955
(3aR,4R,5R,6aS)-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 13472490
(3aR,4R,5R,6aS)-4-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
CID 21071964
(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
(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
[(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
(2R,3aR,4R,5R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 54115876
(2R,3aR,4R,5R,6aR)-2-[1-bromo-5-(oxan-2-yloxy)pentyl]-4-[(3S)-3-cyclopentyl-3-(oxan-2-yloxy)prop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan
CID 70470508
(3aR,4R,5R,6aS)-4-[3-(1-benzothiophen-2-yl)-3,3-difluoroprop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 67000394
methyl (E)-5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoate
CID 86738984

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is OC1C[C@@H]2[C@@H](/C=C/[C@H](CC3CC=CCC3)OC3CCCCO3)[C@H](OC3CCCCO3)C[C@@H]2O1.
What is the InChIKey of (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?
The InChIKey is HXVFIVIQIZQZRL-BZUJBENCSA-N. The full InChI is InChI=1S/C27H42O6/c28-25-17-22-21(23(18-24(22)32-25)33-27-11-5-7-15-30-27)13-12-20(16-19-8-2-1-3-9-19)31-26-10-4-6-14-29-26/h1-2,12-13,19-28H,3-11,14-18H2/b13-12+/t19?,20-,21-,22-,23-,24+,25?,26?,27?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 462.63 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70414188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).