(E)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoic acid

C23H38O7 — CID 22807252

IUPAC(E)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoic acid
SMILESO=C(O)/C=C/CCCC[C@@H]1[C@@H](CO)[C@H](OC2CCCCO2)C[C@@H]1OC1CCCCO1
InChIInChI=1S/C23H38O7/c24-16-18-17(9-3-1-2-4-10-21(25)26)19(29-22-11-5-7-13-27-22)15-20(18)30-23-12-6-8-14-28-23/h4,10,17-20,22-24H,1-3,5-9,11-16H2,(H,25,26)/b10-4+/t17-,18-,19+,20-,22?,23?/m1/s1
InChIKeyGUVGYENBJFTXRF-FOQQSYLNSA-N
MW426.55 g/mol
LogP3.64
Rot. Bonds11

About (E)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoic acid

(E)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoic acid (PubChem CID 22807252) has the molecular formula C23H38O7 and a molecular weight of 426.55 g/mol. Its IUPAC name is (E)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoic acid.

Molecular Properties

Compound Name(E)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoic acid
PubChem CID22807252
Molecular FormulaC23H38O7
Molecular Weight426.55 g/mol
Exact Mass426.26
IUPAC Name(E)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoic acid
SMILESO=C(O)/C=C/CCCC[C@@H]1[C@@H](CO)[C@H](OC2CCCCO2)C[C@@H]1OC1CCCCO1
InChIInChI=1S/C23H38O7/c24-16-18-17(9-3-1-2-4-10-21(25)26)19(29-22-11-5-7-13-27-22)15-20(18)30-23-12-6-8-14-28-23/h4,10,17-20,22-24H,1-3,5-9,11-16H2,(H,25,26)/b10-4+/t17-,18-,19+,20-,22?,23?/m1/s1
InChIKeyGUVGYENBJFTXRF-FOQQSYLNSA-N
XLogP3.64
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 53.64
H-Bond Donors ≤ 52
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'}

Analyze (E)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-14-(oxan-2-yloxy)tetradec-2-enoic acid
CID 71244577
7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-5-(oxan-2-yloxy)-3-phenylmethoxycyclopentyl]heptanoic acid
CID 121447711
(E)-7-[(1R,2R,3R,5S)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-2-enoic acid
CID 70566987
methyl 7-[(2R,3S,5R)-2-[[methoxy(2-phenylethyl)phosphoryl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoate
CID 57137607
(Z)-7-[(1R,2R,3R,5S)-2-(5,5-difluoro-4-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 67703209
methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-3-(oxan-2-yloxy)-2-(3-oxopropyl)cyclopentyl]heptanoate
CID 22806362
7-[(1S,2S,3S,5R)-2-(7-chloro-3-oxohept-1-enyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 70633708
(E)-5-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pent-2-enoic acid
CID 139578710
CID 86757020
CID 86757020
(5E)-5-[(3aS,4S,6aS)-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 146208486
hexadec-11-en-1-ol;2-(oxan-2-yloxy)oxane
CID 70568383
(Z)-heptadec-11-en-1-ol;2-(oxan-2-yloxy)oxane
CID 86737423

Frequently Asked Questions

What is the IUPAC name of (E)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoic acid?
The IUPAC name of (E)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoic acid (CID 22807252) is (E)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoic acid.
What is the SMILES notation for (E)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoic acid?
The canonical SMILES for (E)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoic acid is O=C(O)/C=C/CCCC[C@@H]1[C@@H](CO)[C@H](OC2CCCCO2)C[C@@H]1OC1CCCCO1.
What is the InChIKey of (E)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoic acid?
The InChIKey is GUVGYENBJFTXRF-FOQQSYLNSA-N. The full InChI is InChI=1S/C23H38O7/c24-16-18-17(9-3-1-2-4-10-21(25)26)19(29-22-11-5-7-13-27-22)15-20(18)30-23-12-6-8-14-28-23/h4,10,17-20,22-24H,1-3,5-9,11-16H2,(H,25,26)/b10-4+/t17-,18-,19+,20-,22?,23?/m1/s1.
What are the key properties of (E)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoic acid?
(E)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoic acid has a molecular weight of 426.55 g/mol, XLogP of 3.64, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoic acid is sourced from PubChem (CID 22807252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).