[(5S,7aS)-4,5-diacetyloxy-3-methylidene-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate

C15H20O8 — CID 135012828

IUPAC[(5S,7aS)-4,5-diacetyloxy-3-methylidene-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate
SMILESC=C1CO[C@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C12
InChIInChI=1S/C15H20O8/c1-7-5-20-15-12(7)14(22-10(4)18)13(21-9(3)17)11(23-15)6-19-8(2)16/h11-15H,1,5-6H2,2-4H3/t11?,12?,13-,14?,15+/m1/s1
InChIKeyWCJQKUJNSOSDRU-CVJJFLFCSA-N
MW328.32 g/mol
LogP0.34
Rot. Bonds4

About [(5S,7aS)-4,5-diacetyloxy-3-methylidene-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate

[(5S,7aS)-4,5-diacetyloxy-3-methylidene-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate (PubChem CID 135012828) has the molecular formula C15H20O8 and a molecular weight of 328.32 g/mol. Its IUPAC name is [(5S,7aS)-4,5-diacetyloxy-3-methylidene-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate.

Molecular Properties

Compound Name[(5S,7aS)-4,5-diacetyloxy-3-methylidene-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate
PubChem CID135012828
Molecular FormulaC15H20O8
Molecular Weight328.32 g/mol
Exact Mass328.12
IUPAC Name[(5S,7aS)-4,5-diacetyloxy-3-methylidene-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate
SMILESC=C1CO[C@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C12
InChIInChI=1S/C15H20O8/c1-7-5-20-15-12(7)14(22-10(4)18)13(21-9(3)17)11(23-15)6-19-8(2)16/h11-15H,1,5-6H2,2-4H3/t11?,12?,13-,14?,15+/m1/s1
InChIKeyWCJQKUJNSOSDRU-CVJJFLFCSA-N
XLogP0.34
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate
CID 11824476
[(1S,6S,7R,8S,9R,11S)-6,8-diacetyloxy-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl]methyl acetate
CID 10545090
[(1R,3R,4S,4aR,5S,7aS)-4,5-diacetyloxy-7-(acetyloxymethyl)-1-methoxy-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-3-yl]methyl acetate
CID 10621703
5-ethoxy-7-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-furo[2,3-c]pyran
CID 20764067
[(3S,4R,5R,6S)-2,3,5-triacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate
CID 44544535
[(3S,4R,5R,6R)-2,3-diacetyloxy-5-methyl-6-prop-1-en-2-yloxan-4-yl] acetate
CID 70451074
(5S,6S,7aR)-2-ethoxy-5,6,7-trimethoxy-3-methylidene-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran
CID 89489558
2-ethoxy-5,6,7-trimethoxy-3-methylidene-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran
CID 123619790
[(3S,4R,5R)-2,3,5-triacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate
CID 134578071
(5S,7aR)-2-ethoxy-5,6,7-trimethoxy-3-methylidene-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran
CID 145557149
(3,4-Diacetyloxy-6-methoxy-5-prop-1-en-2-yloxan-2-yl)methyl acetate
CID 156308505
[(2R,3S,4R,6S)-3-acetyloxy-2-[(1S)-1-acetyloxybuta-2,3-dienyl]-6-ethoxyoxan-4-yl]methyl acetate
CID 9999209

Frequently Asked Questions

What is the IUPAC name of [(5S,7aS)-4,5-diacetyloxy-3-methylidene-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate?
The IUPAC name of [(5S,7aS)-4,5-diacetyloxy-3-methylidene-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate (CID 135012828) is [(5S,7aS)-4,5-diacetyloxy-3-methylidene-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate.
What is the SMILES notation for [(5S,7aS)-4,5-diacetyloxy-3-methylidene-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate?
The canonical SMILES for [(5S,7aS)-4,5-diacetyloxy-3-methylidene-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate is C=C1CO[C@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C12.
What is the InChIKey of [(5S,7aS)-4,5-diacetyloxy-3-methylidene-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate?
The InChIKey is WCJQKUJNSOSDRU-CVJJFLFCSA-N. The full InChI is InChI=1S/C15H20O8/c1-7-5-20-15-12(7)14(22-10(4)18)13(21-9(3)17)11(23-15)6-19-8(2)16/h11-15H,1,5-6H2,2-4H3/t11?,12?,13-,14?,15+/m1/s1.
What are the key properties of [(5S,7aS)-4,5-diacetyloxy-3-methylidene-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate?
[(5S,7aS)-4,5-diacetyloxy-3-methylidene-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate has a molecular weight of 328.32 g/mol, XLogP of 0.34, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7aS)-4,5-diacetyloxy-3-methylidene-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate is sourced from PubChem (CID 135012828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).