7-[(1R,2R,3R)-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enyl N-methylsulfonylcarbamate

C24H41NO6S — CID 70567530

IUPAC7-[(1R,2R,3R)-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enyl N-methylsulfonylcarbamate
SMILESCCCCC[C@](C)(O)C=C[C@H]1[C@H](C)CC(=O)[C@@H]1CC=CCCCCOC(=O)NS(C)(=O)=O
InChIInChI=1S/C24H41NO6S/c1-5-6-11-15-24(3,28)16-14-20-19(2)18-22(26)21(20)13-10-8-7-9-12-17-31-23(27)25-32(4,29)30/h8,10,14,16,19-21,28H,5-7,9,11-13,15,17-18H2,1-4H3,(H,25,27)/t19-,20+,21-,24+/m1/s1
InChIKeyMVPKIFPBYHHWOR-WHLIWEHUSA-N
MW471.66 g/mol
LogP4.52
Rot. Bonds14

About 7-[(1R,2R,3R)-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enyl N-methylsulfonylcarbamate

7-[(1R,2R,3R)-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enyl N-methylsulfonylcarbamate (PubChem CID 70567530) has the molecular formula C24H41NO6S and a molecular weight of 471.66 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enyl N-methylsulfonylcarbamate.

Molecular Properties

Compound Name7-[(1R,2R,3R)-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enyl N-methylsulfonylcarbamate
PubChem CID70567530
Molecular FormulaC24H41NO6S
Molecular Weight471.66 g/mol
Exact Mass471.27
IUPAC Name7-[(1R,2R,3R)-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enyl N-methylsulfonylcarbamate
SMILESCCCCC[C@](C)(O)C=C[C@H]1[C@H](C)CC(=O)[C@@H]1CC=CCCCCOC(=O)NS(C)(=O)=O
InChIInChI=1S/C24H41NO6S/c1-5-6-11-15-24(3,28)16-14-20-19(2)18-22(26)21(20)13-10-8-7-9-12-17-31-23(27)25-32(4,29)30/h8,10,14,16,19-21,28H,5-7,9,11-13,15,17-18H2,1-4H3,(H,25,27)/t19-,20+,21-,24+/m1/s1
InChIKeyMVPKIFPBYHHWOR-WHLIWEHUSA-N
XLogP4.52
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.66
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[(1R,2R,3R)-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enyl N-methylsulfonylcarbamate with MolForge

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Related Compounds

[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-methylcarbamate
CID 70569021
[(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
[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] acetate
CID 70567181
(E)-7-[(1S,3S)-3-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 6435813
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(Z,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 124514550
(E)-7-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 70610015
7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate
CID 54240635
[1-hydroxy-7-[(1R,2R,3R)-3-methyl-2-[(3S)-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-methylcarbamate
CID 57321368
7-[2-(3-hydroxyoct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
CID 70607513
(2R)-2-acetyloxy-7-[(1R,2S,3R)-2-(4,4-dimethyloct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
CID 56610729
(E)-7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 122176719
propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate
CID 159889572

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R)-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enyl N-methylsulfonylcarbamate?
The IUPAC name of 7-[(1R,2R,3R)-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enyl N-methylsulfonylcarbamate (CID 70567530) is 7-[(1R,2R,3R)-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enyl N-methylsulfonylcarbamate.
What is the SMILES notation for 7-[(1R,2R,3R)-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enyl N-methylsulfonylcarbamate?
The canonical SMILES for 7-[(1R,2R,3R)-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enyl N-methylsulfonylcarbamate is CCCCC[C@](C)(O)C=C[C@H]1[C@H](C)CC(=O)[C@@H]1CC=CCCCCOC(=O)NS(C)(=O)=O.
What is the InChIKey of 7-[(1R,2R,3R)-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enyl N-methylsulfonylcarbamate?
The InChIKey is MVPKIFPBYHHWOR-WHLIWEHUSA-N. The full InChI is InChI=1S/C24H41NO6S/c1-5-6-11-15-24(3,28)16-14-20-19(2)18-22(26)21(20)13-10-8-7-9-12-17-31-23(27)25-32(4,29)30/h8,10,14,16,19-21,28H,5-7,9,11-13,15,17-18H2,1-4H3,(H,25,27)/t19-,20+,21-,24+/m1/s1.
What are the key properties of 7-[(1R,2R,3R)-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enyl N-methylsulfonylcarbamate?
7-[(1R,2R,3R)-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enyl N-methylsulfonylcarbamate has a molecular weight of 471.66 g/mol, XLogP of 4.52, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R)-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enyl N-methylsulfonylcarbamate is sourced from PubChem (CID 70567530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).