(3aR,4R,5R,6aS)-4-[(E,3R,4R)-3-hydroxy-4-(3-methylphenyl)pent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol

C19H26O4 — CID 156528164

IUPAC(3aR,4R,5R,6aS)-4-[(E,3R,4R)-3-hydroxy-4-(3-methylphenyl)pent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
SMILESCc1cccc([C@@H](C)[C@H](O)/C=C/[C@@H]2[C@H]3CC(O)O[C@H]3C[C@H]2O)c1
InChIInChI=1S/C19H26O4/c1-11-4-3-5-13(8-11)12(2)16(20)7-6-14-15-9-19(22)23-18(15)10-17(14)21/h3-8,12,14-22H,9-10H2,1-2H3/b7-6+/t12-,14-,15-,16-,17-,18+,19?/m1/s1
InChIKeyOUQPYBQNTTUTOM-VCVPFWPOSA-N
MW318.41 g/mol
LogP2.12
Rot. Bonds4

About (3aR,4R,5R,6aS)-4-[(E,3R,4R)-3-hydroxy-4-(3-methylphenyl)pent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol

(3aR,4R,5R,6aS)-4-[(E,3R,4R)-3-hydroxy-4-(3-methylphenyl)pent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol (PubChem CID 156528164) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[(E,3R,4R)-3-hydroxy-4-(3-methylphenyl)pent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-[(E,3R,4R)-3-hydroxy-4-(3-methylphenyl)pent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
PubChem CID156528164
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name(3aR,4R,5R,6aS)-4-[(E,3R,4R)-3-hydroxy-4-(3-methylphenyl)pent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
SMILESCc1cccc([C@@H](C)[C@H](O)/C=C/[C@@H]2[C@H]3CC(O)O[C@H]3C[C@H]2O)c1
InChIInChI=1S/C19H26O4/c1-11-4-3-5-13(8-11)12(2)16(20)7-6-14-15-9-19(22)23-18(15)10-17(14)21/h3-8,12,14-22H,9-10H2,1-2H3/b7-6+/t12-,14-,15-,16-,17-,18+,19?/m1/s1
InChIKeyOUQPYBQNTTUTOM-VCVPFWPOSA-N
XLogP2.12
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,4R,5R,6aS)-4-[(E,3R,4R)-3-hydroxy-4-(3-methylphenyl)pent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol with MolForge

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Related Compounds

(2R,4R,5R,6aS)-4-[(3R)-3-hydroxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
CID 67179149
(2S,3aR,4R,5R)-4-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
CID 59099650
(3aR,4R,5R,6aS)-4-[(E,3S)-4,4-dimethyl-3-(2-phenylethyl)pent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
CID 58526044
(5E)-5-[(3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 22828405
(R)-(3-methylphenyl)-[(2R)-oxiran-2-yl]methanol
CID 130810989
7-[(1S,2S,3R,4R)-3-(3-hydroxy-4-phenylpent-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid
CID 56611133
(3,4-dimethylcyclohexyl)-(3-methylphenyl)methanol
CID 64739613
(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
(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methylphenyl)pent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 67108931
1-(3-methylphenyl)-2-(oxiran-2-yl)ethanol
CID 165439998
(1R,2R)-1-(3-methylphenyl)propane-1,2-diol
CID 134966873
4-[(4-hydroxy-3-methylphenyl)-(3-methylphenyl)methyl]cyclohexane-1,2-diol
CID 155000450

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-[(E,3R,4R)-3-hydroxy-4-(3-methylphenyl)pent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
The IUPAC name of (3aR,4R,5R,6aS)-4-[(E,3R,4R)-3-hydroxy-4-(3-methylphenyl)pent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol (CID 156528164) is (3aR,4R,5R,6aS)-4-[(E,3R,4R)-3-hydroxy-4-(3-methylphenyl)pent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-[(E,3R,4R)-3-hydroxy-4-(3-methylphenyl)pent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
The canonical SMILES for (3aR,4R,5R,6aS)-4-[(E,3R,4R)-3-hydroxy-4-(3-methylphenyl)pent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol is Cc1cccc([C@@H](C)[C@H](O)/C=C/[C@@H]2[C@H]3CC(O)O[C@H]3C[C@H]2O)c1.
What is the InChIKey of (3aR,4R,5R,6aS)-4-[(E,3R,4R)-3-hydroxy-4-(3-methylphenyl)pent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
The InChIKey is OUQPYBQNTTUTOM-VCVPFWPOSA-N. The full InChI is InChI=1S/C19H26O4/c1-11-4-3-5-13(8-11)12(2)16(20)7-6-14-15-9-19(22)23-18(15)10-17(14)21/h3-8,12,14-22H,9-10H2,1-2H3/b7-6+/t12-,14-,15-,16-,17-,18+,19?/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-[(E,3R,4R)-3-hydroxy-4-(3-methylphenyl)pent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
(3aR,4R,5R,6aS)-4-[(E,3R,4R)-3-hydroxy-4-(3-methylphenyl)pent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol has a molecular weight of 318.41 g/mol, XLogP of 2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-[(E,3R,4R)-3-hydroxy-4-(3-methylphenyl)pent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol is sourced from PubChem (CID 156528164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).