(4S,5R)-4-hydroxy-3-[(E)-prop-1-enyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-en-1-one

C14H20O8 — CID 156580488

IUPAC(4S,5R)-4-hydroxy-3-[(E)-prop-1-enyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-en-1-one
SMILESC/C=C/C1=CC(=O)[C@H](OC2OC(CO)C(O)C(O)C2O)[C@H]1O
InChIInChI=1S/C14H20O8/c1-2-3-6-4-7(16)13(9(6)17)22-14-12(20)11(19)10(18)8(5-15)21-14/h2-4,8-15,17-20H,5H2,1H3/b3-2+/t8?,9-,10?,11?,12?,13-,14?/m0/s1
InChIKeyQZILCMMQASUSFP-KZMPCSPVSA-N
MW316.31 g/mol
LogP-2.38
Rot. Bonds4

About (4S,5R)-4-hydroxy-3-[(E)-prop-1-enyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-en-1-one

(4S,5R)-4-hydroxy-3-[(E)-prop-1-enyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-en-1-one (PubChem CID 156580488) has the molecular formula C14H20O8 and a molecular weight of 316.31 g/mol. Its IUPAC name is (4S,5R)-4-hydroxy-3-[(E)-prop-1-enyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-4-hydroxy-3-[(E)-prop-1-enyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-en-1-one
PubChem CID156580488
Molecular FormulaC14H20O8
Molecular Weight316.31 g/mol
Exact Mass316.12
IUPAC Name(4S,5R)-4-hydroxy-3-[(E)-prop-1-enyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-en-1-one
SMILESC/C=C/C1=CC(=O)[C@H](OC2OC(CO)C(O)C(O)C2O)[C@H]1O
InChIInChI=1S/C14H20O8/c1-2-3-6-4-7(16)13(9(6)17)22-14-12(20)11(19)10(18)8(5-15)21-14/h2-4,8-15,17-20H,5H2,1H3/b3-2+/t8?,9-,10?,11?,12?,13-,14?/m0/s1
InChIKeyQZILCMMQASUSFP-KZMPCSPVSA-N
XLogP-2.38
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 5-2.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-hydroxy-3-[(E)-prop-1-enyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-en-1-one?
The IUPAC name of (4S,5R)-4-hydroxy-3-[(E)-prop-1-enyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-en-1-one (CID 156580488) is (4S,5R)-4-hydroxy-3-[(E)-prop-1-enyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-en-1-one.
What is the SMILES notation for (4S,5R)-4-hydroxy-3-[(E)-prop-1-enyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-en-1-one?
The canonical SMILES for (4S,5R)-4-hydroxy-3-[(E)-prop-1-enyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-en-1-one is C/C=C/C1=CC(=O)[C@H](OC2OC(CO)C(O)C(O)C2O)[C@H]1O.
What is the InChIKey of (4S,5R)-4-hydroxy-3-[(E)-prop-1-enyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-en-1-one?
The InChIKey is QZILCMMQASUSFP-KZMPCSPVSA-N. The full InChI is InChI=1S/C14H20O8/c1-2-3-6-4-7(16)13(9(6)17)22-14-12(20)11(19)10(18)8(5-15)21-14/h2-4,8-15,17-20H,5H2,1H3/b3-2+/t8?,9-,10?,11?,12?,13-,14?/m0/s1.
What are the key properties of (4S,5R)-4-hydroxy-3-[(E)-prop-1-enyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-en-1-one?
(4S,5R)-4-hydroxy-3-[(E)-prop-1-enyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-en-1-one has a molecular weight of 316.31 g/mol, XLogP of -2.38, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-hydroxy-3-[(E)-prop-1-enyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-en-1-one is sourced from PubChem (CID 156580488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).