[(2R,3S,4S,5R,6R)-6-[(2R,4R)-4-acetyloxy-5-methyl-2-prop-1-en-2-ylhex-5-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

C20H32O9 — CID 162868902

IUPAC[(2R,3S,4S,5R,6R)-6-[(2R,4R)-4-acetyloxy-5-methyl-2-prop-1-en-2-ylhex-5-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESC=C(C)[C@H](CO[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O)C[C@@H](OC(C)=O)C(=C)C
InChIInChI=1S/C20H32O9/c1-10(2)14(7-15(11(3)4)28-13(6)22)8-27-20-19(25)18(24)17(23)16(29-20)9-26-12(5)21/h14-20,23-25H,1,3,7-9H2,2,4-6H3/t14-,15+,16+,17+,18-,19+,20+/m0/s1
InChIKeyZJRJGAUGFAKVDQ-BDBHOTGSSA-N
MW416.47 g/mol
LogP0.46
Rot. Bonds10

About [(2R,3S,4S,5R,6R)-6-[(2R,4R)-4-acetyloxy-5-methyl-2-prop-1-en-2-ylhex-5-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-6-[(2R,4R)-4-acetyloxy-5-methyl-2-prop-1-en-2-ylhex-5-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (PubChem CID 162868902) has the molecular formula C20H32O9 and a molecular weight of 416.47 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[(2R,4R)-4-acetyloxy-5-methyl-2-prop-1-en-2-ylhex-5-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-6-[(2R,4R)-4-acetyloxy-5-methyl-2-prop-1-en-2-ylhex-5-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
PubChem CID162868902
Molecular FormulaC20H32O9
Molecular Weight416.47 g/mol
Exact Mass416.20
IUPAC Name[(2R,3S,4S,5R,6R)-6-[(2R,4R)-4-acetyloxy-5-methyl-2-prop-1-en-2-ylhex-5-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESC=C(C)[C@H](CO[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O)C[C@@H](OC(C)=O)C(=C)C
InChIInChI=1S/C20H32O9/c1-10(2)14(7-15(11(3)4)28-13(6)22)8-27-20-19(25)18(24)17(23)16(29-20)9-26-12(5)21/h14-20,23-25H,1,3,7-9H2,2,4-6H3/t14-,15+,16+,17+,18-,19+,20+/m0/s1
InChIKeyZJRJGAUGFAKVDQ-BDBHOTGSSA-N
XLogP0.46
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6R)-6-[(2R,4R)-4-acetyloxy-5-methyl-2-prop-1-en-2-ylhex-5-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2R,4R)-4-acetyloxy-5-methyl-2-prop-1-en-2-ylhex-5-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2R,4R)-4-acetyloxy-5-methyl-2-prop-1-en-2-ylhex-5-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (CID 162868902) is [(2R,3S,4S,5R,6R)-6-[(2R,4R)-4-acetyloxy-5-methyl-2-prop-1-en-2-ylhex-5-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[(2R,4R)-4-acetyloxy-5-methyl-2-prop-1-en-2-ylhex-5-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[(2R,4R)-4-acetyloxy-5-methyl-2-prop-1-en-2-ylhex-5-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is C=C(C)[C@H](CO[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O)C[C@@H](OC(C)=O)C(=C)C.
What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[(2R,4R)-4-acetyloxy-5-methyl-2-prop-1-en-2-ylhex-5-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The InChIKey is ZJRJGAUGFAKVDQ-BDBHOTGSSA-N. The full InChI is InChI=1S/C20H32O9/c1-10(2)14(7-15(11(3)4)28-13(6)22)8-27-20-19(25)18(24)17(23)16(29-20)9-26-12(5)21/h14-20,23-25H,1,3,7-9H2,2,4-6H3/t14-,15+,16+,17+,18-,19+,20+/m0/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-6-[(2R,4R)-4-acetyloxy-5-methyl-2-prop-1-en-2-ylhex-5-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-6-[(2R,4R)-4-acetyloxy-5-methyl-2-prop-1-en-2-ylhex-5-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate has a molecular weight of 416.47 g/mol, XLogP of 0.46, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-6-[(2R,4R)-4-acetyloxy-5-methyl-2-prop-1-en-2-ylhex-5-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 162868902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).