[(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-acetylcarbamate

C25H39NO5 — CID 70567401

IUPAC[(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-acetylcarbamate
SMILESCCCCC(C)(C)[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCCOC(=O)NC(C)=O
InChIInChI=1S/C25H39NO5/c1-5-6-17-25(3,4)23(29)16-14-20-13-15-22(28)21(20)12-10-8-7-9-11-18-31-24(30)26-19(2)27/h8,10,13-16,20-21,23,29H,5-7,9,11-12,17-18H2,1-4H3,(H,26,27,30)/b10-8-,16-14+/t20-,21-,23-/m1/s1
InChIKeyDQUAMHYTSOCGKE-AAWLONCKSA-N
MW433.59 g/mol
LogP4.88
Rot. Bonds13

About [(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-acetylcarbamate

[(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-acetylcarbamate (PubChem CID 70567401) has the molecular formula C25H39NO5 and a molecular weight of 433.59 g/mol. Its IUPAC name is [(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-acetylcarbamate.

Molecular Properties

Compound Name[(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-acetylcarbamate
PubChem CID70567401
Molecular FormulaC25H39NO5
Molecular Weight433.59 g/mol
Exact Mass433.28
IUPAC Name[(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-acetylcarbamate
SMILESCCCCC(C)(C)[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCCOC(=O)NC(C)=O
InChIInChI=1S/C25H39NO5/c1-5-6-17-25(3,4)23(29)16-14-20-13-15-22(28)21(20)12-10-8-7-9-11-18-31-24(30)26-19(2)27/h8,10,13-16,20-21,23,29H,5-7,9,11-12,17-18H2,1-4H3,(H,26,27,30)/b10-8-,16-14+/t20-,21-,23-/m1/s1
InChIKeyDQUAMHYTSOCGKE-AAWLONCKSA-N
XLogP4.88
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate
CID 54240635
4-[7-[(1R,2S)-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptoxy]-4-oxobutanoic acid
CID 56978500
(Z)-7-[(1R,2S)-2-(3-hydroxy-4,4-dimethyl-5-propan-2-yloxypent-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 70559166
O-[(Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-methylcarbamothioate
CID 88766525
O-[(Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-methylcarbamothioate
CID 88765024
[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-acetylcarbamate
CID 70567847
methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 53393996
(Z)-7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 53477472
(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5283085
(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5353901
(Z)-7-[(1S,2S)-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35020917
4-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]cyclopentyl]hept-5-enoxy]-4-oxobutanoic acid
CID 57061864

Frequently Asked Questions

What is the IUPAC name of [(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-acetylcarbamate?
The IUPAC name of [(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-acetylcarbamate (CID 70567401) is [(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-acetylcarbamate.
What is the SMILES notation for [(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-acetylcarbamate?
The canonical SMILES for [(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-acetylcarbamate is CCCCC(C)(C)[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCCOC(=O)NC(C)=O.
What is the InChIKey of [(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-acetylcarbamate?
The InChIKey is DQUAMHYTSOCGKE-AAWLONCKSA-N. The full InChI is InChI=1S/C25H39NO5/c1-5-6-17-25(3,4)23(29)16-14-20-13-15-22(28)21(20)12-10-8-7-9-11-18-31-24(30)26-19(2)27/h8,10,13-16,20-21,23,29H,5-7,9,11-12,17-18H2,1-4H3,(H,26,27,30)/b10-8-,16-14+/t20-,21-,23-/m1/s1.
What are the key properties of [(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-acetylcarbamate?
[(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-acetylcarbamate has a molecular weight of 433.59 g/mol, XLogP of 4.88, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-acetylcarbamate is sourced from PubChem (CID 70567401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).