(7S,8R)-4,8-dihydroxy-7-[(E,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-3,8-dimethyl-5,7-dihydropyrano[4,3-b]pyran-2-one

C17H24O6 — CID 170989394

IUPAC(7S,8R)-4,8-dihydroxy-7-[(E,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-3,8-dimethyl-5,7-dihydropyrano[4,3-b]pyran-2-one
SMILESCC[C@H](/C=C(\C)[C@@H]1OCc2c(oc(=O)c(C)c2O)[C@]1(C)O)CO
InChIInChI=1S/C17H24O6/c1-5-11(7-18)6-9(2)14-17(4,21)15-12(8-22-14)13(19)10(3)16(20)23-15/h6,11,14,18-19,21H,5,7-8H2,1-4H3/b9-6+/t11-,14+,17-/m1/s1
InChIKeyUYLXMJYVNIRLJM-MHVZASJCSA-N
MW324.37 g/mol
LogP1.72
Rot. Bonds4

About (7S,8R)-4,8-dihydroxy-7-[(E,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-3,8-dimethyl-5,7-dihydropyrano[4,3-b]pyran-2-one

(7S,8R)-4,8-dihydroxy-7-[(E,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-3,8-dimethyl-5,7-dihydropyrano[4,3-b]pyran-2-one (PubChem CID 170989394) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is (7S,8R)-4,8-dihydroxy-7-[(E,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-3,8-dimethyl-5,7-dihydropyrano[4,3-b]pyran-2-one.

Molecular Properties

Compound Name(7S,8R)-4,8-dihydroxy-7-[(E,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-3,8-dimethyl-5,7-dihydropyrano[4,3-b]pyran-2-one
PubChem CID170989394
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name(7S,8R)-4,8-dihydroxy-7-[(E,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-3,8-dimethyl-5,7-dihydropyrano[4,3-b]pyran-2-one
SMILESCC[C@H](/C=C(\C)[C@@H]1OCc2c(oc(=O)c(C)c2O)[C@]1(C)O)CO
InChIInChI=1S/C17H24O6/c1-5-11(7-18)6-9(2)14-17(4,21)15-12(8-22-14)13(19)10(3)16(20)23-15/h6,11,14,18-19,21H,5,7-8H2,1-4H3/b9-6+/t11-,14+,17-/m1/s1
InChIKeyUYLXMJYVNIRLJM-MHVZASJCSA-N
XLogP1.72
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (7S,8R)-4,8-dihydroxy-7-[(E,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-3,8-dimethyl-5,7-dihydropyrano[4,3-b]pyran-2-one?
The IUPAC name of (7S,8R)-4,8-dihydroxy-7-[(E,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-3,8-dimethyl-5,7-dihydropyrano[4,3-b]pyran-2-one (CID 170989394) is (7S,8R)-4,8-dihydroxy-7-[(E,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-3,8-dimethyl-5,7-dihydropyrano[4,3-b]pyran-2-one.
What is the SMILES notation for (7S,8R)-4,8-dihydroxy-7-[(E,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-3,8-dimethyl-5,7-dihydropyrano[4,3-b]pyran-2-one?
The canonical SMILES for (7S,8R)-4,8-dihydroxy-7-[(E,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-3,8-dimethyl-5,7-dihydropyrano[4,3-b]pyran-2-one is CC[C@H](/C=C(\C)[C@@H]1OCc2c(oc(=O)c(C)c2O)[C@]1(C)O)CO.
What is the InChIKey of (7S,8R)-4,8-dihydroxy-7-[(E,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-3,8-dimethyl-5,7-dihydropyrano[4,3-b]pyran-2-one?
The InChIKey is UYLXMJYVNIRLJM-MHVZASJCSA-N. The full InChI is InChI=1S/C17H24O6/c1-5-11(7-18)6-9(2)14-17(4,21)15-12(8-22-14)13(19)10(3)16(20)23-15/h6,11,14,18-19,21H,5,7-8H2,1-4H3/b9-6+/t11-,14+,17-/m1/s1.
What are the key properties of (7S,8R)-4,8-dihydroxy-7-[(E,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-3,8-dimethyl-5,7-dihydropyrano[4,3-b]pyran-2-one?
(7S,8R)-4,8-dihydroxy-7-[(E,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-3,8-dimethyl-5,7-dihydropyrano[4,3-b]pyran-2-one has a molecular weight of 324.37 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R)-4,8-dihydroxy-7-[(E,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-3,8-dimethyl-5,7-dihydropyrano[4,3-b]pyran-2-one is sourced from PubChem (CID 170989394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).