(E)-7-[3,5-bis(phosphanyloxy)-2-[(E)-3-phosphanyloxyoct-1-enyl]cyclopentyl]-N-methylsulfonylhept-5-enamide

C21H40NO6P3S — CID 20637370

IUPAC(E)-7-[3,5-bis(phosphanyloxy)-2-[(E)-3-phosphanyloxyoct-1-enyl]cyclopentyl]-N-methylsulfonylhept-5-enamide
SMILESCCCCCC(/C=C/C1C(OP)CC(OP)C1C/C=C/CCCC(=O)NS(C)(=O)=O)OP
InChIInChI=1S/C21H40NO6P3S/c1-3-4-7-10-16(26-29)13-14-18-17(19(27-30)15-20(18)28-31)11-8-5-6-9-12-21(23)22-32(2,24)25/h5,8,13-14,16-20H,3-4,6-7,9-12,15,29-31H2,1-2H3,(H,22,23)/b8-5+,14-13+
InChIKeyLDTWHGNNKWCOAR-SEYMNPNRSA-N
MW527.54 g/mol
LogP4.48
Rot. Bonds16

About (E)-7-[3,5-bis(phosphanyloxy)-2-[(E)-3-phosphanyloxyoct-1-enyl]cyclopentyl]-N-methylsulfonylhept-5-enamide

(E)-7-[3,5-bis(phosphanyloxy)-2-[(E)-3-phosphanyloxyoct-1-enyl]cyclopentyl]-N-methylsulfonylhept-5-enamide (PubChem CID 20637370) has the molecular formula C21H40NO6P3S and a molecular weight of 527.54 g/mol. Its IUPAC name is (E)-7-[3,5-bis(phosphanyloxy)-2-[(E)-3-phosphanyloxyoct-1-enyl]cyclopentyl]-N-methylsulfonylhept-5-enamide.

Molecular Properties

Compound Name(E)-7-[3,5-bis(phosphanyloxy)-2-[(E)-3-phosphanyloxyoct-1-enyl]cyclopentyl]-N-methylsulfonylhept-5-enamide
PubChem CID20637370
Molecular FormulaC21H40NO6P3S
Molecular Weight527.54 g/mol
Exact Mass527.18
IUPAC Name(E)-7-[3,5-bis(phosphanyloxy)-2-[(E)-3-phosphanyloxyoct-1-enyl]cyclopentyl]-N-methylsulfonylhept-5-enamide
SMILESCCCCCC(/C=C/C1C(OP)CC(OP)C1C/C=C/CCCC(=O)NS(C)(=O)=O)OP
InChIInChI=1S/C21H40NO6P3S/c1-3-4-7-10-16(26-29)13-14-18-17(19(27-30)15-20(18)28-31)11-8-5-6-9-12-21(23)22-32(2,24)25/h5,8,13-14,16-20H,3-4,6-7,9-12,15,29-31H2,1-2H3,(H,22,23)/b8-5+,14-13+
InChIKeyLDTWHGNNKWCOAR-SEYMNPNRSA-N
XLogP4.48
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.54
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-7-[(1R,2R,3S,5S)-3,5-diacetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 177448080
methyl 7-[3,5-diacetyloxy-2-(3-acetyloxyoct-1-enyl)cyclopentyl]hept-5-enoate
CID 628789
methyl (E)-7-[(1R,2R,3R,5S)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 102116988
methyl 7-[2-(3-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-5-enoate
CID 90967713
(Z)-7-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 11527692
[(1S,2R,3R,4R)-4-acetyloxy-3-[(E,3S)-3-acetyloxyoct-1-enyl]-2-[(Z)-6-[butyl(ethoxy)phosphoryl]hex-2-enyl]cyclopentyl] acetate
CID 10929963
7-[6-(3-hydroperoxyoct-1-enyl)-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 4958
7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl N-methylsulfonylcarbamate
CID 57266860
methyl (Z)-7-[(1S,2R,3R,5S)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-en(18O2)oate
CID 10603472
(Z)-7-[(1R,2R,3S,5R)-2-[(E,3S)-3-hydroxypent-1-enyl]-3,5-bis(methylsulfonyloxy)cyclopentyl]hept-5-enoic acid
CID 134883771
1-[2-(7-hydroxyhept-2-enyl)-3,5-dimethoxycyclopentyl]oct-1-en-3-ol
CID 91151253
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-pentanoyloxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 102330131

Frequently Asked Questions

What is the IUPAC name of (E)-7-[3,5-bis(phosphanyloxy)-2-[(E)-3-phosphanyloxyoct-1-enyl]cyclopentyl]-N-methylsulfonylhept-5-enamide?
The IUPAC name of (E)-7-[3,5-bis(phosphanyloxy)-2-[(E)-3-phosphanyloxyoct-1-enyl]cyclopentyl]-N-methylsulfonylhept-5-enamide (CID 20637370) is (E)-7-[3,5-bis(phosphanyloxy)-2-[(E)-3-phosphanyloxyoct-1-enyl]cyclopentyl]-N-methylsulfonylhept-5-enamide.
What is the SMILES notation for (E)-7-[3,5-bis(phosphanyloxy)-2-[(E)-3-phosphanyloxyoct-1-enyl]cyclopentyl]-N-methylsulfonylhept-5-enamide?
The canonical SMILES for (E)-7-[3,5-bis(phosphanyloxy)-2-[(E)-3-phosphanyloxyoct-1-enyl]cyclopentyl]-N-methylsulfonylhept-5-enamide is CCCCCC(/C=C/C1C(OP)CC(OP)C1C/C=C/CCCC(=O)NS(C)(=O)=O)OP.
What is the InChIKey of (E)-7-[3,5-bis(phosphanyloxy)-2-[(E)-3-phosphanyloxyoct-1-enyl]cyclopentyl]-N-methylsulfonylhept-5-enamide?
The InChIKey is LDTWHGNNKWCOAR-SEYMNPNRSA-N. The full InChI is InChI=1S/C21H40NO6P3S/c1-3-4-7-10-16(26-29)13-14-18-17(19(27-30)15-20(18)28-31)11-8-5-6-9-12-21(23)22-32(2,24)25/h5,8,13-14,16-20H,3-4,6-7,9-12,15,29-31H2,1-2H3,(H,22,23)/b8-5+,14-13+.
What are the key properties of (E)-7-[3,5-bis(phosphanyloxy)-2-[(E)-3-phosphanyloxyoct-1-enyl]cyclopentyl]-N-methylsulfonylhept-5-enamide?
(E)-7-[3,5-bis(phosphanyloxy)-2-[(E)-3-phosphanyloxyoct-1-enyl]cyclopentyl]-N-methylsulfonylhept-5-enamide has a molecular weight of 527.54 g/mol, XLogP of 4.48, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[3,5-bis(phosphanyloxy)-2-[(E)-3-phosphanyloxyoct-1-enyl]cyclopentyl]-N-methylsulfonylhept-5-enamide is sourced from PubChem (CID 20637370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).