(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

C22H32O3 — CID 58526044

IUPAC(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
SMILESCC(C)(C)[C@H](/C=C/[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1O)CCc1ccccc1
InChIInChI=1S/C22H32O3/c1-22(2,3)16(10-9-15-7-5-4-6-8-15)11-12-17-18-13-21(24)25-20(18)14-19(17)23/h4-8,11-12,16-21,23-24H,9-10,13-14H2,1-3H3/b12-11+/t16-,17+,18+,19+,20-,21?/m0/s1
InChIKeyRKICHQSIHXHQDL-UAXOXYNGSA-N
MW344.50 g/mol
LogP3.94
Rot. Bonds5

About (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

(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 (PubChem CID 58526044) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58526044
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(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
SMILESCC(C)(C)[C@H](/C=C/[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1O)CCc1ccccc1
InChIInChI=1S/C22H32O3/c1-22(2,3)16(10-9-15-7-5-4-6-8-15)11-12-17-18-13-21(24)25-20(18)14-19(17)23/h4-8,11-12,16-21,23-24H,9-10,13-14H2,1-3H3/b12-11+/t16-,17+,18+,19+,20-,21?/m0/s1
InChIKeyRKICHQSIHXHQDL-UAXOXYNGSA-N
XLogP3.94
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 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)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
CID 21071964
(2R,3aS,4R,5S,6aR)-4-[(E,3R)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
CID 11886792
5-hydroxy-4-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 145386555
(3aR,4R,5R,6aS)-4-[(3S)-4,4-dimethyl-3-(2-phenylethyl)pent-1-enyl]-5-(2-oxoboranyldiphosphanyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 123138537
(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
(3aR,4R,5R,6aS)-4-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
CID 67006846
(3aR,4S,5R,6aS)-4-[(3R)-3-(diphosphanyloxy)-5-phenylpentyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 118327084
tris(dimethyl(oxo)silane);methyl (Z)-7-[(1R,2R,3R,5S)-3,5-ditert-butyl-2-[(E,3S)-4,4-dimethyl-3-(2-phenylethyl)pent-1-enyl]cyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 157375288
2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]acetic acid
CID 148846294
(5E)-5-[(3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 22828418

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)[C@H](/C=C/[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1O)CCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is RKICHQSIHXHQDL-UAXOXYNGSA-N. The full InChI is InChI=1S/C22H32O3/c1-22(2,3)16(10-9-15-7-5-4-6-8-15)11-12-17-18-13-21(24)25-20(18)14-19(17)23/h4-8,11-12,16-21,23-24H,9-10,13-14H2,1-3H3/b12-11+/t16-,17+,18+,19+,20-,21?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 344.50 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58526044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).