(3aR,4R,5R,6aS)-5-Hydroxy-4-[(3S)-3-hydroxy-5-phenylpent-1-en-1-yl]hexahydro-2H-cyclopenta[b]furan-2-one

C18H22O4 — CID 68160989

IUPAC(3aR,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESC1[C@H]([C@@H]([C@@H]2[C@H]1OC(=O)C2)C=C[C@H](CCC3=CC=CC=C3)O)O
InChIInChI=1S/C18H22O4/c19-13(7-6-12-4-2-1-3-5-12)8-9-14-15-10-18(21)22-17(15)11-16(14)20/h1-5,8-9,13-17,19-20H,6-7,10-11H2/t13-,14+,15+,16+,17-/m0/s1
InChIKeyPFIFPUGALHSEKD-UTSKFRMZSA-N
MW302.40 g/mol
LogP1.90
Rot. Bonds5

About (3aR,4R,5R,6aS)-5-Hydroxy-4-[(3S)-3-hydroxy-5-phenylpent-1-en-1-yl]hexahydro-2H-cyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-5-Hydroxy-4-[(3S)-3-hydroxy-5-phenylpent-1-en-1-yl]hexahydro-2H-cyclopenta[b]furan-2-one (PubChem CID 68160989) has the molecular formula C18H22O4 and a molecular weight of 302.40 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-5-Hydroxy-4-[(3S)-3-hydroxy-5-phenylpent-1-en-1-yl]hexahydro-2H-cyclopenta[b]furan-2-one
PubChem CID68160989
Molecular FormulaC18H22O4
Molecular Weight302.40 g/mol
Exact Mass302.15
IUPAC Name(3aR,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESC1[C@H]([C@@H]([C@@H]2[C@H]1OC(=O)C2)C=C[C@H](CCC3=CC=CC=C3)O)O
InChIInChI=1S/C18H22O4/c19-13(7-6-12-4-2-1-3-5-12)8-9-14-15-10-18(21)22-17(15)11-16(14)20/h1-5,8-9,13-17,19-20H,6-7,10-11H2/t13-,14+,15+,16+,17-/m0/s1
InChIKeyPFIFPUGALHSEKD-UTSKFRMZSA-N
XLogP1.90
TPSA66.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity413

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,4R,5R,6aS)-5-Hydroxy-4-[(3S)-3-hydroxy-5-phenylpent-1-en-1-yl]hexahydro-2H-cyclopenta[b]furan-2-one with MolForge

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Launch Full Analysis

Related Compounds

Bimatoprost Acid
CID 5283081
17-phenyl-trinor-PGF2alpha isopropyl ester
CID 5283107
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 44334274
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 5311235
(R-isomer)7-[3,5-Dihydroxy-2-(3-hydroxy-7-phenyl-hept-1-enyl)-cyclopentyl]-hept-5-enoic acid
CID 44322613
(Z)-7-[(1R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-7-phenylhept-1-enyl]cyclopentyl]hept-5-enoic acid
CID 71450954
Bimatoprost isopropyl ester
CID 10477809
16-Phenyl tetranor prostaglandin F2alpha
CID 12041592
(3aR,4S,5R,6aS)-5-(Benzoyloxy)hexahydro-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one
CID 2724454
(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 13046417
(3aR,4R,5R,6aS)-5-hydroxy-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 10267038
(R-isomer)7-[3,5-Dihydroxy-2-(3-hydroxy-7-phenyl-hept-1-enyl)-cyclopentyl]-hept-5-enoic acid methyl ester
CID 44322596

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-5-Hydroxy-4-[(3S)-3-hydroxy-5-phenylpent-1-en-1-yl]hexahydro-2H-cyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-5-Hydroxy-4-[(3S)-3-hydroxy-5-phenylpent-1-en-1-yl]hexahydro-2H-cyclopenta[b]furan-2-one (CID 68160989) is (3aR,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-5-Hydroxy-4-[(3S)-3-hydroxy-5-phenylpent-1-en-1-yl]hexahydro-2H-cyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-5-Hydroxy-4-[(3S)-3-hydroxy-5-phenylpent-1-en-1-yl]hexahydro-2H-cyclopenta[b]furan-2-one is C1[C@H]([C@@H]([C@@H]2[C@H]1OC(=O)C2)C=C[C@H](CCC3=CC=CC=C3)O)O.
What is the InChIKey of (3aR,4R,5R,6aS)-5-Hydroxy-4-[(3S)-3-hydroxy-5-phenylpent-1-en-1-yl]hexahydro-2H-cyclopenta[b]furan-2-one?
The InChIKey is PFIFPUGALHSEKD-UTSKFRMZSA-N. The full InChI is InChI=1S/C18H22O4/c19-13(7-6-12-4-2-1-3-5-12)8-9-14-15-10-18(21)22-17(15)11-16(14)20/h1-5,8-9,13-17,19-20H,6-7,10-11H2/t13-,14+,15+,16+,17-/m0/s1.
What are the key properties of (3aR,4R,5R,6aS)-5-Hydroxy-4-[(3S)-3-hydroxy-5-phenylpent-1-en-1-yl]hexahydro-2H-cyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-5-Hydroxy-4-[(3S)-3-hydroxy-5-phenylpent-1-en-1-yl]hexahydro-2H-cyclopenta[b]furan-2-one has a molecular weight of 302.40 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-5-Hydroxy-4-[(3S)-3-hydroxy-5-phenylpent-1-en-1-yl]hexahydro-2H-cyclopenta[b]furan-2-one is sourced from PubChem (CID 68160989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).