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

C17H24O6 — CID 139591613

IUPAC(7R,8S)-4,8-dihydroxy-7-[(E,4S,5S)-5-hydroxy-4-methylhex-2-en-2-yl]-3,8-dimethyl-5,7-dihydropyrano[4,3-b]pyran-2-one
SMILESC/C(=C\[C@H](C)[C@H](C)O)[C@H]1OCc2c(oc(=O)c(C)c2O)[C@@]1(C)O
InChIInChI=1S/C17H24O6/c1-8(11(4)18)6-9(2)14-17(5,21)15-12(7-22-14)13(19)10(3)16(20)23-15/h6,8,11,14,18-19,21H,7H2,1-5H3/b9-6+/t8-,11-,14+,17-/m0/s1
InChIKeyYPVPXINVSPPRIQ-XRKQRGLRSA-N
MW324.37 g/mol
LogP1.72
Rot. Bonds3

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

(7R,8S)-4,8-dihydroxy-7-[(E,4S,5S)-5-hydroxy-4-methylhex-2-en-2-yl]-3,8-dimethyl-5,7-dihydropyrano[4,3-b]pyran-2-one (PubChem CID 139591613) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is (7R,8S)-4,8-dihydroxy-7-[(E,4S,5S)-5-hydroxy-4-methylhex-2-en-2-yl]-3,8-dimethyl-5,7-dihydropyrano[4,3-b]pyran-2-one.

Molecular Properties

Compound Name(7R,8S)-4,8-dihydroxy-7-[(E,4S,5S)-5-hydroxy-4-methylhex-2-en-2-yl]-3,8-dimethyl-5,7-dihydropyrano[4,3-b]pyran-2-one
PubChem CID139591613
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name(7R,8S)-4,8-dihydroxy-7-[(E,4S,5S)-5-hydroxy-4-methylhex-2-en-2-yl]-3,8-dimethyl-5,7-dihydropyrano[4,3-b]pyran-2-one
SMILESC/C(=C\[C@H](C)[C@H](C)O)[C@H]1OCc2c(oc(=O)c(C)c2O)[C@@]1(C)O
InChIInChI=1S/C17H24O6/c1-8(11(4)18)6-9(2)14-17(5,21)15-12(7-22-14)13(19)10(3)16(20)23-15/h6,8,11,14,18-19,21H,7H2,1-5H3/b9-6+/t8-,11-,14+,17-/m0/s1
InChIKeyYPVPXINVSPPRIQ-XRKQRGLRSA-N
XLogP1.72
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
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 (7R,8S)-4,8-dihydroxy-7-[(E,4S,5S)-5-hydroxy-4-methylhex-2-en-2-yl]-3,8-dimethyl-5,7-dihydropyrano[4,3-b]pyran-2-one?
The IUPAC name of (7R,8S)-4,8-dihydroxy-7-[(E,4S,5S)-5-hydroxy-4-methylhex-2-en-2-yl]-3,8-dimethyl-5,7-dihydropyrano[4,3-b]pyran-2-one (CID 139591613) is (7R,8S)-4,8-dihydroxy-7-[(E,4S,5S)-5-hydroxy-4-methylhex-2-en-2-yl]-3,8-dimethyl-5,7-dihydropyrano[4,3-b]pyran-2-one.
What is the SMILES notation for (7R,8S)-4,8-dihydroxy-7-[(E,4S,5S)-5-hydroxy-4-methylhex-2-en-2-yl]-3,8-dimethyl-5,7-dihydropyrano[4,3-b]pyran-2-one?
The canonical SMILES for (7R,8S)-4,8-dihydroxy-7-[(E,4S,5S)-5-hydroxy-4-methylhex-2-en-2-yl]-3,8-dimethyl-5,7-dihydropyrano[4,3-b]pyran-2-one is C/C(=C\[C@H](C)[C@H](C)O)[C@H]1OCc2c(oc(=O)c(C)c2O)[C@@]1(C)O.
What is the InChIKey of (7R,8S)-4,8-dihydroxy-7-[(E,4S,5S)-5-hydroxy-4-methylhex-2-en-2-yl]-3,8-dimethyl-5,7-dihydropyrano[4,3-b]pyran-2-one?
The InChIKey is YPVPXINVSPPRIQ-XRKQRGLRSA-N. The full InChI is InChI=1S/C17H24O6/c1-8(11(4)18)6-9(2)14-17(5,21)15-12(7-22-14)13(19)10(3)16(20)23-15/h6,8,11,14,18-19,21H,7H2,1-5H3/b9-6+/t8-,11-,14+,17-/m0/s1.
What are the key properties of (7R,8S)-4,8-dihydroxy-7-[(E,4S,5S)-5-hydroxy-4-methylhex-2-en-2-yl]-3,8-dimethyl-5,7-dihydropyrano[4,3-b]pyran-2-one?
(7R,8S)-4,8-dihydroxy-7-[(E,4S,5S)-5-hydroxy-4-methylhex-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, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S)-4,8-dihydroxy-7-[(E,4S,5S)-5-hydroxy-4-methylhex-2-en-2-yl]-3,8-dimethyl-5,7-dihydropyrano[4,3-b]pyran-2-one is sourced from PubChem (CID 139591613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).