7-[(1R,2R,3R,5S)-5-hydroxy-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid

C21H34O7 — CID 57264714

IUPAC7-[(1R,2R,3R,5S)-5-hydroxy-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
SMILESCC1OC[C@@H]([C@@H]2[C@@H](CC=CCCCC(=O)O)[C@@H](O)C[C@H]2OC2CCCCO2)O1
InChIInChI=1S/C21H34O7/c1-14-26-13-18(27-14)21-15(8-4-2-3-5-9-19(23)24)16(22)12-17(21)28-20-10-6-7-11-25-20/h2,4,14-18,20-22H,3,5-13H2,1H3,(H,23,24)/t14?,15-,16-,17+,18-,20?,21+/m0/s1
InChIKeyVIONPPNCKPOJOT-FMEAGORQSA-N
MW398.50 g/mol
LogP2.86
Rot. Bonds9

About 7-[(1R,2R,3R,5S)-5-hydroxy-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid

7-[(1R,2R,3R,5S)-5-hydroxy-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid (PubChem CID 57264714) has the molecular formula C21H34O7 and a molecular weight of 398.50 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-5-hydroxy-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,5S)-5-hydroxy-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
PubChem CID57264714
Molecular FormulaC21H34O7
Molecular Weight398.50 g/mol
Exact Mass398.23
IUPAC Name7-[(1R,2R,3R,5S)-5-hydroxy-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
SMILESCC1OC[C@@H]([C@@H]2[C@@H](CC=CCCCC(=O)O)[C@@H](O)C[C@H]2OC2CCCCO2)O1
InChIInChI=1S/C21H34O7/c1-14-26-13-18(27-14)21-15(8-4-2-3-5-9-19(23)24)16(22)12-17(21)28-20-10-6-7-11-25-20/h2,4,14-18,20-22H,3,5-13H2,1H3,(H,23,24)/t14?,15-,16-,17+,18-,20?,21+/m0/s1
InChIKeyVIONPPNCKPOJOT-FMEAGORQSA-N
XLogP2.86
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.86
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,5S)-5-hydroxy-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid with MolForge

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Related Compounds

(Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E)-oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 15199063
(Z)-9-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoic acid
CID 59958215
(Z)-7-[(1S,2R,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoic acid
CID 70531921
(Z)-7-[(1S,2R,3R,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoic acid
CID 13218612
(Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 15222228
(E)-7-[(1R,2R,3R,5R)-5-chloro-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 87567584
(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
CID 86757020
CID 86757020
methyl 7-[(1S,2S,3S,5R)-5-hydroxy-2-morpholin-4-yl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 54200942
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-deuterio-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 88768472
methyl 7-[(2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 91340586
(Z)-7-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorooctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 166451449

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-5-hydroxy-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R,3R,5S)-5-hydroxy-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid (CID 57264714) is 7-[(1R,2R,3R,5S)-5-hydroxy-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,5S)-5-hydroxy-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,3R,5S)-5-hydroxy-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid is CC1OC[C@@H]([C@@H]2[C@@H](CC=CCCCC(=O)O)[C@@H](O)C[C@H]2OC2CCCCO2)O1.
What is the InChIKey of 7-[(1R,2R,3R,5S)-5-hydroxy-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?
The InChIKey is VIONPPNCKPOJOT-FMEAGORQSA-N. The full InChI is InChI=1S/C21H34O7/c1-14-26-13-18(27-14)21-15(8-4-2-3-5-9-19(23)24)16(22)12-17(21)28-20-10-6-7-11-25-20/h2,4,14-18,20-22H,3,5-13H2,1H3,(H,23,24)/t14?,15-,16-,17+,18-,20?,21+/m0/s1.
What are the key properties of 7-[(1R,2R,3R,5S)-5-hydroxy-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?
7-[(1R,2R,3R,5S)-5-hydroxy-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid has a molecular weight of 398.50 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5S)-5-hydroxy-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 57264714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).