methyl (E)-7-[(2R)-5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3-phosphanyloxycyclopentyl]hept-2-enoate

C23H39O6P — CID 59963395

IUPACmethyl (E)-7-[(2R)-5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3-phosphanyloxycyclopentyl]hept-2-enoate
SMILESCCCCCC1(CC[C@H]2C(OP)CC(=O)C2CCCC/C=C/C(=O)OC)OCCO1
InChIInChI=1S/C23H39O6P/c1-3-4-9-13-23(27-15-16-28-23)14-12-19-18(20(24)17-21(19)29-30)10-7-5-6-8-11-22(25)26-2/h8,11,18-19,21H,3-7,9-10,12-17,30H2,1-2H3/b11-8+/t18?,19-,21?/m1/s1
InChIKeyYWHHKMOZGBPGPE-NYYUZUQHSA-N
MW442.53 g/mol
LogP4.76
Rot. Bonds14

About methyl (E)-7-[(2R)-5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3-phosphanyloxycyclopentyl]hept-2-enoate

methyl (E)-7-[(2R)-5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3-phosphanyloxycyclopentyl]hept-2-enoate (PubChem CID 59963395) has the molecular formula C23H39O6P and a molecular weight of 442.53 g/mol. Its IUPAC name is methyl (E)-7-[(2R)-5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3-phosphanyloxycyclopentyl]hept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[(2R)-5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3-phosphanyloxycyclopentyl]hept-2-enoate
PubChem CID59963395
Molecular FormulaC23H39O6P
Molecular Weight442.53 g/mol
Exact Mass442.25
IUPAC Namemethyl (E)-7-[(2R)-5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3-phosphanyloxycyclopentyl]hept-2-enoate
SMILESCCCCCC1(CC[C@H]2C(OP)CC(=O)C2CCCC/C=C/C(=O)OC)OCCO1
InChIInChI=1S/C23H39O6P/c1-3-4-9-13-23(27-15-16-28-23)14-12-19-18(20(24)17-21(19)29-30)10-7-5-6-8-11-22(25)26-2/h8,11,18-19,21H,3-7,9-10,12-17,30H2,1-2H3/b11-8+/t18?,19-,21?/m1/s1
InChIKeyYWHHKMOZGBPGPE-NYYUZUQHSA-N
XLogP4.76
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

methyl 7-[(2R)-2-[2-[2-(5-methoxypentyl)-1,3-dioxolan-2-yl]ethyl]-5-oxo-3-phosphanyloxycyclopentyl]hept-5-enoate
CID 91073148
methyl (E)-7-[3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]hept-2-enoate
CID 20672844
propan-2-yl (Z)-7-[(1R,2R,3R)-3-(iodomethyl)-5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate
CID 59773076
(Z)-7-[(2R)-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3-phosphanyloxycyclopentyl]hept-5-enoic acid
CID 59963403
propan-2-yl (Z)-9-[(1R,2R,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]non-7-enoate
CID 131722601
propan-2-yl 7-[(1R,2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(hydroxymethyl)-5-oxocyclopentyl]hept-5-enoate
CID 66624070
(2R,3R,4R)-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-(7-hydroperoxy-8-methylnon-2-enyl)-4-(iodomethyl)cyclopentan-1-one
CID 123448235
methyl 16-(2-ethyloxiran-2-yl)hexadec-2-enoate
CID 90979814
2-heptadec-8-enyl-2-heptyl-1,3-dioxolane
CID 72578433
methanol;propan-2-yl 7-[(1R,2R,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(iodomethyl)-5-oxocyclopentyl]hept-5-enoate;propan-2-yl 7-[(1R,2R,3R)-3-(iodomethyl)-5-oxo-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
CID 158723090
sodium;(2R,3S,4R)-4-ethyl-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-(7-hydroperoxy-8-methylnon-2-enyl)cyclopentan-1-one;(2R,3R,4R)-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-(7-hydroperoxy-8-methylnon-2-enyl)-4-(iodomethyl)cyclopentan-1-one;iodide
CID 158516622
carbon monoxide;iron;methyl (E)-octadec-2-enoate
CID 11080605

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-[(2R)-5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3-phosphanyloxycyclopentyl]hept-2-enoate?
The IUPAC name of methyl (E)-7-[(2R)-5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3-phosphanyloxycyclopentyl]hept-2-enoate (CID 59963395) is methyl (E)-7-[(2R)-5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3-phosphanyloxycyclopentyl]hept-2-enoate.
What is the SMILES notation for methyl (E)-7-[(2R)-5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3-phosphanyloxycyclopentyl]hept-2-enoate?
The canonical SMILES for methyl (E)-7-[(2R)-5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3-phosphanyloxycyclopentyl]hept-2-enoate is CCCCCC1(CC[C@H]2C(OP)CC(=O)C2CCCC/C=C/C(=O)OC)OCCO1.
What is the InChIKey of methyl (E)-7-[(2R)-5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3-phosphanyloxycyclopentyl]hept-2-enoate?
The InChIKey is YWHHKMOZGBPGPE-NYYUZUQHSA-N. The full InChI is InChI=1S/C23H39O6P/c1-3-4-9-13-23(27-15-16-28-23)14-12-19-18(20(24)17-21(19)29-30)10-7-5-6-8-11-22(25)26-2/h8,11,18-19,21H,3-7,9-10,12-17,30H2,1-2H3/b11-8+/t18?,19-,21?/m1/s1.
What are the key properties of methyl (E)-7-[(2R)-5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3-phosphanyloxycyclopentyl]hept-2-enoate?
methyl (E)-7-[(2R)-5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3-phosphanyloxycyclopentyl]hept-2-enoate has a molecular weight of 442.53 g/mol, XLogP of 4.76, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[(2R)-5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3-phosphanyloxycyclopentyl]hept-2-enoate is sourced from PubChem (CID 59963395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).