5-[(4R,5R)-5-hydroxy-4-[(3S,4S)-3-hydroxy-4-methyloct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]furan-2-yl]-N-methylsulfonylpentanamide

C22H35NO6S — CID 70486968

IUPAC5-[(4R,5R)-5-hydroxy-4-[(3S,4S)-3-hydroxy-4-methyloct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]furan-2-yl]-N-methylsulfonylpentanamide
SMILESCCCC[C@H](C)[C@H](O)C=C[C@@H]1c2cc(CCCCC(=O)NS(C)(=O)=O)oc2C[C@H]1O
InChIInChI=1S/C22H35NO6S/c1-4-5-8-15(2)19(24)12-11-17-18-13-16(29-21(18)14-20(17)25)9-6-7-10-22(26)23-30(3,27)28/h11-13,15,17,19-20,24-25H,4-10,14H2,1-3H3,(H,23,26)/t15-,17+,19+,20+/m0/s1
InChIKeyWFZVYKBRUCWMEK-JQERWDHBSA-N
MW441.59 g/mol
LogP2.81
Rot. Bonds12

About 5-[(4R,5R)-5-hydroxy-4-[(3S,4S)-3-hydroxy-4-methyloct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]furan-2-yl]-N-methylsulfonylpentanamide

5-[(4R,5R)-5-hydroxy-4-[(3S,4S)-3-hydroxy-4-methyloct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]furan-2-yl]-N-methylsulfonylpentanamide (PubChem CID 70486968) has the molecular formula C22H35NO6S and a molecular weight of 441.59 g/mol. Its IUPAC name is 5-[(4R,5R)-5-hydroxy-4-[(3S,4S)-3-hydroxy-4-methyloct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]furan-2-yl]-N-methylsulfonylpentanamide.

Molecular Properties

Compound Name5-[(4R,5R)-5-hydroxy-4-[(3S,4S)-3-hydroxy-4-methyloct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]furan-2-yl]-N-methylsulfonylpentanamide
PubChem CID70486968
Molecular FormulaC22H35NO6S
Molecular Weight441.59 g/mol
Exact Mass441.22
IUPAC Name5-[(4R,5R)-5-hydroxy-4-[(3S,4S)-3-hydroxy-4-methyloct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]furan-2-yl]-N-methylsulfonylpentanamide
SMILESCCCC[C@H](C)[C@H](O)C=C[C@@H]1c2cc(CCCCC(=O)NS(C)(=O)=O)oc2C[C@H]1O
InChIInChI=1S/C22H35NO6S/c1-4-5-8-15(2)19(24)12-11-17-18-13-16(29-21(18)14-20(17)25)9-6-7-10-22(26)23-30(3,27)28/h11-13,15,17,19-20,24-25H,4-10,14H2,1-3H3,(H,23,26)/t15-,17+,19+,20+/m0/s1
InChIKeyWFZVYKBRUCWMEK-JQERWDHBSA-N
XLogP2.81
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(4R,5R)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]furan-2-yl]pentanoic acid;methanesulfonamide
CID 70486966
5-[(4R,5R)-4-[(3S)-7-chloro-3-hydroxy-4-methylocta-1,6-dienyl]-5-hydroxy-5,6-dihydro-4H-cyclopenta[b]furan-2-yl]pentanoic acid
CID 57319559
(Z)-7-[(1S,5R)-5-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-4-oxocyclopent-2-en-1-yl]-N-methylsulfonylhept-5-enamide
CID 70517942
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R,4S)-3-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 21038673
7-[(4R,5R)-2-butan-2-yl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid
CID 57173168
7-[(4R,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-propan-2-ylcyclopenten-1-yl]heptanoic acid
CID 57209627
(Z)-7-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-methylsulfonylhept-5-enamide
CID 58654679
methyl 7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]heptanoate
CID 57174326
7-[(5R)-2-acetyl-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]heptanoic acid
CID 57017903
methyl 5-[1-(4-acetylphenyl)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoate
CID 176514774
7-[(4R,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-pentylcyclopenten-1-yl]heptanoic acid
CID 57275456
5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoic acid
CID 74083723

Frequently Asked Questions

What is the IUPAC name of 5-[(4R,5R)-5-hydroxy-4-[(3S,4S)-3-hydroxy-4-methyloct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]furan-2-yl]-N-methylsulfonylpentanamide?
The IUPAC name of 5-[(4R,5R)-5-hydroxy-4-[(3S,4S)-3-hydroxy-4-methyloct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]furan-2-yl]-N-methylsulfonylpentanamide (CID 70486968) is 5-[(4R,5R)-5-hydroxy-4-[(3S,4S)-3-hydroxy-4-methyloct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]furan-2-yl]-N-methylsulfonylpentanamide.
What is the SMILES notation for 5-[(4R,5R)-5-hydroxy-4-[(3S,4S)-3-hydroxy-4-methyloct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]furan-2-yl]-N-methylsulfonylpentanamide?
The canonical SMILES for 5-[(4R,5R)-5-hydroxy-4-[(3S,4S)-3-hydroxy-4-methyloct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]furan-2-yl]-N-methylsulfonylpentanamide is CCCC[C@H](C)[C@H](O)C=C[C@@H]1c2cc(CCCCC(=O)NS(C)(=O)=O)oc2C[C@H]1O.
What is the InChIKey of 5-[(4R,5R)-5-hydroxy-4-[(3S,4S)-3-hydroxy-4-methyloct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]furan-2-yl]-N-methylsulfonylpentanamide?
The InChIKey is WFZVYKBRUCWMEK-JQERWDHBSA-N. The full InChI is InChI=1S/C22H35NO6S/c1-4-5-8-15(2)19(24)12-11-17-18-13-16(29-21(18)14-20(17)25)9-6-7-10-22(26)23-30(3,27)28/h11-13,15,17,19-20,24-25H,4-10,14H2,1-3H3,(H,23,26)/t15-,17+,19+,20+/m0/s1.
What are the key properties of 5-[(4R,5R)-5-hydroxy-4-[(3S,4S)-3-hydroxy-4-methyloct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]furan-2-yl]-N-methylsulfonylpentanamide?
5-[(4R,5R)-5-hydroxy-4-[(3S,4S)-3-hydroxy-4-methyloct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]furan-2-yl]-N-methylsulfonylpentanamide has a molecular weight of 441.59 g/mol, XLogP of 2.81, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R,5R)-5-hydroxy-4-[(3S,4S)-3-hydroxy-4-methyloct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]furan-2-yl]-N-methylsulfonylpentanamide is sourced from PubChem (CID 70486968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).