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

C17H24O5 — CID 54685134

IUPAC(7R,8S)-4,8-dihydroxy-3,8-dimethyl-7-[(E,4S)-4-methylhex-2-en-2-yl]-5,7-dihydropyrano[4,3-b]pyran-2-one
SMILESCC[C@H](C)/C=C(\C)[C@H]1OCc2c(oc(=O)c(C)c2O)[C@@]1(C)O
InChIInChI=1S/C17H24O5/c1-6-9(2)7-10(3)14-17(5,20)15-12(8-21-14)13(18)11(4)16(19)22-15/h7,9,14,18,20H,6,8H2,1-5H3/b10-7+/t9-,14+,17-/m0/s1
InChIKeyMBDAHWFPBNSYRC-WROLITJISA-N
MW308.37 g/mol
LogP2.75
Rot. Bonds3

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

(7R,8S)-4,8-dihydroxy-3,8-dimethyl-7-[(E,4S)-4-methylhex-2-en-2-yl]-5,7-dihydropyrano[4,3-b]pyran-2-one (PubChem CID 54685134) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is (7R,8S)-4,8-dihydroxy-3,8-dimethyl-7-[(E,4S)-4-methylhex-2-en-2-yl]-5,7-dihydropyrano[4,3-b]pyran-2-one.

Molecular Properties

Compound Name(7R,8S)-4,8-dihydroxy-3,8-dimethyl-7-[(E,4S)-4-methylhex-2-en-2-yl]-5,7-dihydropyrano[4,3-b]pyran-2-one
PubChem CID54685134
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name(7R,8S)-4,8-dihydroxy-3,8-dimethyl-7-[(E,4S)-4-methylhex-2-en-2-yl]-5,7-dihydropyrano[4,3-b]pyran-2-one
SMILESCC[C@H](C)/C=C(\C)[C@H]1OCc2c(oc(=O)c(C)c2O)[C@@]1(C)O
InChIInChI=1S/C17H24O5/c1-6-9(2)7-10(3)14-17(5,20)15-12(8-21-14)13(18)11(4)16(19)22-15/h7,9,14,18,20H,6,8H2,1-5H3/b10-7+/t9-,14+,17-/m0/s1
InChIKeyMBDAHWFPBNSYRC-WROLITJISA-N
XLogP2.75
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-3,8-dimethyl-7-[(E,4S)-4-methylhex-2-en-2-yl]-5,7-dihydropyrano[4,3-b]pyran-2-one?
The IUPAC name of (7R,8S)-4,8-dihydroxy-3,8-dimethyl-7-[(E,4S)-4-methylhex-2-en-2-yl]-5,7-dihydropyrano[4,3-b]pyran-2-one (CID 54685134) is (7R,8S)-4,8-dihydroxy-3,8-dimethyl-7-[(E,4S)-4-methylhex-2-en-2-yl]-5,7-dihydropyrano[4,3-b]pyran-2-one.
What is the SMILES notation for (7R,8S)-4,8-dihydroxy-3,8-dimethyl-7-[(E,4S)-4-methylhex-2-en-2-yl]-5,7-dihydropyrano[4,3-b]pyran-2-one?
The canonical SMILES for (7R,8S)-4,8-dihydroxy-3,8-dimethyl-7-[(E,4S)-4-methylhex-2-en-2-yl]-5,7-dihydropyrano[4,3-b]pyran-2-one is CC[C@H](C)/C=C(\C)[C@H]1OCc2c(oc(=O)c(C)c2O)[C@@]1(C)O.
What is the InChIKey of (7R,8S)-4,8-dihydroxy-3,8-dimethyl-7-[(E,4S)-4-methylhex-2-en-2-yl]-5,7-dihydropyrano[4,3-b]pyran-2-one?
The InChIKey is MBDAHWFPBNSYRC-WROLITJISA-N. The full InChI is InChI=1S/C17H24O5/c1-6-9(2)7-10(3)14-17(5,20)15-12(8-21-14)13(18)11(4)16(19)22-15/h7,9,14,18,20H,6,8H2,1-5H3/b10-7+/t9-,14+,17-/m0/s1.
What are the key properties of (7R,8S)-4,8-dihydroxy-3,8-dimethyl-7-[(E,4S)-4-methylhex-2-en-2-yl]-5,7-dihydropyrano[4,3-b]pyran-2-one?
(7R,8S)-4,8-dihydroxy-3,8-dimethyl-7-[(E,4S)-4-methylhex-2-en-2-yl]-5,7-dihydropyrano[4,3-b]pyran-2-one has a molecular weight of 308.37 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S)-4,8-dihydroxy-3,8-dimethyl-7-[(E,4S)-4-methylhex-2-en-2-yl]-5,7-dihydropyrano[4,3-b]pyran-2-one is sourced from PubChem (CID 54685134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).