(3R)-3-(4,4-difluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-phosphanyloxycyclopentan-1-ol

C20H37F2O3P — CID 59944040

IUPAC(3R)-3-(4,4-difluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-phosphanyloxycyclopentan-1-ol
SMILESCCCC/C=C\CC1C(O)CC(OP)[C@@H]1CCC(O)C(F)(F)CCCC
InChIInChI=1S/C20H37F2O3P/c1-3-5-7-8-9-10-15-16(18(25-26)14-17(15)23)11-12-19(24)20(21,22)13-6-4-2/h8-9,15-19,23-24H,3-7,10-14,26H2,1-2H3/b9-8-/t15?,16-,17?,18?,19?/m1/s1
InChIKeyKJKDSKBVPKFWAI-RCZVRBOTSA-N
MW394.48 g/mol
LogP5.26
Rot. Bonds13

About (3R)-3-(4,4-difluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-phosphanyloxycyclopentan-1-ol

(3R)-3-(4,4-difluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-phosphanyloxycyclopentan-1-ol (PubChem CID 59944040) has the molecular formula C20H37F2O3P and a molecular weight of 394.48 g/mol. Its IUPAC name is (3R)-3-(4,4-difluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-phosphanyloxycyclopentan-1-ol.

Molecular Properties

Compound Name(3R)-3-(4,4-difluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-phosphanyloxycyclopentan-1-ol
PubChem CID59944040
Molecular FormulaC20H37F2O3P
Molecular Weight394.48 g/mol
Exact Mass394.24
IUPAC Name(3R)-3-(4,4-difluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-phosphanyloxycyclopentan-1-ol
SMILESCCCC/C=C\CC1C(O)CC(OP)[C@@H]1CCC(O)C(F)(F)CCCC
InChIInChI=1S/C20H37F2O3P/c1-3-5-7-8-9-10-15-16(18(25-26)14-17(15)23)11-12-19(24)20(21,22)13-6-4-2/h8-9,15-19,23-24H,3-7,10-14,26H2,1-2H3/b9-8-/t15?,16-,17?,18?,19?/m1/s1
InChIKeyKJKDSKBVPKFWAI-RCZVRBOTSA-N
XLogP5.26
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.48
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

[(1S,2R)-5-fluoro-2-[(Z)-hept-2-enyl]-3-phosphanyloxycyclopentyl]methanol
CID 59878786
[(1S,2R)-5-fluoro-2-[(Z)-hept-3-enyl]-3-phosphanyloxycyclopentyl]methanol
CID 59878800
(Z)-7-[(2R)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid
CID 59944033
methyl (Z)-7-[(2R)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoate
CID 59944034
(3R)-3-(4-fluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-phosphanyloxycyclopentan-1-ol
CID 59963445
(Z)-7-[(2R)-2-(4-fluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid
CID 59963456
[4-fluoro-1-[(1R)-2-[(Z)-hept-2-enyl]-3-hydroxy-5-phosphanyloxycyclopentyl]octan-3-yl]oxy-dimethylsilanylium
CID 90814847
7-[(2R)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid
CID 91066719
methyl 7-[(2R)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoate
CID 91404710
7-[(2R)-2-(4-fluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid
CID 91431287
3-(4-fluoro-3-hydroxyoctyl)-2-[(E)-hept-2-enyl]-4-phosphanyloxycyclopentan-1-ol
CID 20672775
(E)-7-[2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid
CID 20672806

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4,4-difluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-phosphanyloxycyclopentan-1-ol?
The IUPAC name of (3R)-3-(4,4-difluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-phosphanyloxycyclopentan-1-ol (CID 59944040) is (3R)-3-(4,4-difluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-phosphanyloxycyclopentan-1-ol.
What is the SMILES notation for (3R)-3-(4,4-difluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-phosphanyloxycyclopentan-1-ol?
The canonical SMILES for (3R)-3-(4,4-difluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-phosphanyloxycyclopentan-1-ol is CCCC/C=C\CC1C(O)CC(OP)[C@@H]1CCC(O)C(F)(F)CCCC.
What is the InChIKey of (3R)-3-(4,4-difluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-phosphanyloxycyclopentan-1-ol?
The InChIKey is KJKDSKBVPKFWAI-RCZVRBOTSA-N. The full InChI is InChI=1S/C20H37F2O3P/c1-3-5-7-8-9-10-15-16(18(25-26)14-17(15)23)11-12-19(24)20(21,22)13-6-4-2/h8-9,15-19,23-24H,3-7,10-14,26H2,1-2H3/b9-8-/t15?,16-,17?,18?,19?/m1/s1.
What are the key properties of (3R)-3-(4,4-difluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-phosphanyloxycyclopentan-1-ol?
(3R)-3-(4,4-difluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-phosphanyloxycyclopentan-1-ol has a molecular weight of 394.48 g/mol, XLogP of 5.26, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4,4-difluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-phosphanyloxycyclopentan-1-ol is sourced from PubChem (CID 59944040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).