8-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]oct-6-en-2-yl N-acetylcarbamate

C24H39NO6 — CID 56979432

IUPAC8-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]oct-6-en-2-yl N-acetylcarbamate
SMILESCCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CC=CCCCC(C)OC(=O)NC(C)=O
InChIInChI=1S/C24H39NO6/c1-4-5-8-12-19(27)14-15-21-20(22(28)16-23(21)29)13-10-7-6-9-11-17(2)31-24(30)25-18(3)26/h7,10,14-15,17,19-21,23,27,29H,4-6,8-9,11-13,16H2,1-3H3,(H,25,26,30)/t17?,19-,20+,21+,23+/m0/s1
InChIKeyFANPFPBBJKPESO-NPIFQOSUSA-N
MW437.58 g/mol
LogP3.83
Rot. Bonds13

About 8-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]oct-6-en-2-yl N-acetylcarbamate

8-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]oct-6-en-2-yl N-acetylcarbamate (PubChem CID 56979432) has the molecular formula C24H39NO6 and a molecular weight of 437.58 g/mol. Its IUPAC name is 8-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]oct-6-en-2-yl N-acetylcarbamate.

Molecular Properties

Compound Name8-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]oct-6-en-2-yl N-acetylcarbamate
PubChem CID56979432
Molecular FormulaC24H39NO6
Molecular Weight437.58 g/mol
Exact Mass437.28
IUPAC Name8-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]oct-6-en-2-yl N-acetylcarbamate
SMILESCCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CC=CCCCC(C)OC(=O)NC(C)=O
InChIInChI=1S/C24H39NO6/c1-4-5-8-12-19(27)14-15-21-20(22(28)16-23(21)29)13-10-7-6-9-11-17(2)31-24(30)25-18(3)26/h7,10,14-15,17,19-21,23,27,29H,4-6,8-9,11-13,16H2,1-3H3,(H,25,26,30)/t17?,19-,20+,21+,23+/m0/s1
InChIKeyFANPFPBBJKPESO-NPIFQOSUSA-N
XLogP3.83
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 53.83
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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Frequently Asked Questions

What is the IUPAC name of 8-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]oct-6-en-2-yl N-acetylcarbamate?
The IUPAC name of 8-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]oct-6-en-2-yl N-acetylcarbamate (CID 56979432) is 8-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]oct-6-en-2-yl N-acetylcarbamate.
What is the SMILES notation for 8-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]oct-6-en-2-yl N-acetylcarbamate?
The canonical SMILES for 8-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]oct-6-en-2-yl N-acetylcarbamate is CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CC=CCCCC(C)OC(=O)NC(C)=O.
What is the InChIKey of 8-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]oct-6-en-2-yl N-acetylcarbamate?
The InChIKey is FANPFPBBJKPESO-NPIFQOSUSA-N. The full InChI is InChI=1S/C24H39NO6/c1-4-5-8-12-19(27)14-15-21-20(22(28)16-23(21)29)13-10-7-6-9-11-17(2)31-24(30)25-18(3)26/h7,10,14-15,17,19-21,23,27,29H,4-6,8-9,11-13,16H2,1-3H3,(H,25,26,30)/t17?,19-,20+,21+,23+/m0/s1.
What are the key properties of 8-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]oct-6-en-2-yl N-acetylcarbamate?
8-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]oct-6-en-2-yl N-acetylcarbamate has a molecular weight of 437.58 g/mol, XLogP of 3.83, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]oct-6-en-2-yl N-acetylcarbamate is sourced from PubChem (CID 56979432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).