2-[(1R,2R,3R)-2-[(Z)-pent-2-enyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid

C18H30O8 — CID 163086025

IUPAC2-[(1R,2R,3R)-2-[(Z)-pent-2-enyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid
SMILESCC/C=C\C[C@@H]1[C@@H](CC(=O)O)CC[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H30O8/c1-2-3-4-5-11-10(8-14(20)21)6-7-12(11)25-18-17(24)16(23)15(22)13(9-19)26-18/h3-4,10-13,15-19,22-24H,2,5-9H2,1H3,(H,20,21)/b4-3-/t10-,11-,12-,13-,15-,16+,17-,18-/m1/s1
InChIKeyGJZJZRWFRZFTEE-WSWXFMRZSA-N
MW374.43 g/mol
LogP0.03
Rot. Bonds8

About 2-[(1R,2R,3R)-2-[(Z)-pent-2-enyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid

2-[(1R,2R,3R)-2-[(Z)-pent-2-enyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid (PubChem CID 163086025) has the molecular formula C18H30O8 and a molecular weight of 374.43 g/mol. Its IUPAC name is 2-[(1R,2R,3R)-2-[(Z)-pent-2-enyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2R,3R)-2-[(Z)-pent-2-enyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid
PubChem CID163086025
Molecular FormulaC18H30O8
Molecular Weight374.43 g/mol
Exact Mass374.19
IUPAC Name2-[(1R,2R,3R)-2-[(Z)-pent-2-enyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid
SMILESCC/C=C\C[C@@H]1[C@@H](CC(=O)O)CC[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H30O8/c1-2-3-4-5-11-10(8-14(20)21)6-7-12(11)25-18-17(24)16(23)15(22)13(9-19)26-18/h3-4,10-13,15-19,22-24H,2,5-9H2,1H3,(H,20,21)/b4-3-/t10-,11-,12-,13-,15-,16+,17-,18-/m1/s1
InChIKeyGJZJZRWFRZFTEE-WSWXFMRZSA-N
XLogP0.03
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 50.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3R)-2-[(Z)-pent-2-enyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid?
The IUPAC name of 2-[(1R,2R,3R)-2-[(Z)-pent-2-enyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid (CID 163086025) is 2-[(1R,2R,3R)-2-[(Z)-pent-2-enyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid.
What is the SMILES notation for 2-[(1R,2R,3R)-2-[(Z)-pent-2-enyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid?
The canonical SMILES for 2-[(1R,2R,3R)-2-[(Z)-pent-2-enyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid is CC/C=C\C[C@@H]1[C@@H](CC(=O)O)CC[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 2-[(1R,2R,3R)-2-[(Z)-pent-2-enyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid?
The InChIKey is GJZJZRWFRZFTEE-WSWXFMRZSA-N. The full InChI is InChI=1S/C18H30O8/c1-2-3-4-5-11-10(8-14(20)21)6-7-12(11)25-18-17(24)16(23)15(22)13(9-19)26-18/h3-4,10-13,15-19,22-24H,2,5-9H2,1H3,(H,20,21)/b4-3-/t10-,11-,12-,13-,15-,16+,17-,18-/m1/s1.
What are the key properties of 2-[(1R,2R,3R)-2-[(Z)-pent-2-enyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid?
2-[(1R,2R,3R)-2-[(Z)-pent-2-enyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid has a molecular weight of 374.43 g/mol, XLogP of 0.03, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,3R)-2-[(Z)-pent-2-enyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid is sourced from PubChem (CID 163086025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).