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

C13H18O6 — CID 10825894

IUPAC[(3aS,5S,6R,7aS)-5-acetyloxy-3-methylidene-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate
SMILESC=C1CO[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)C[C@@H]12
InChIInChI=1S/C13H18O6/c1-7-5-17-13-10(7)4-11(18-9(3)15)12(19-13)6-16-8(2)14/h10-13H,1,4-6H2,2-3H3/t10-,11-,12+,13-/m0/s1
InChIKeySUYCMNKEGBEDSE-RVMXOQNASA-N
MW270.28 g/mol
LogP0.80
Rot. Bonds3

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

[(3aS,5S,6R,7aS)-5-acetyloxy-3-methylidene-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate (PubChem CID 10825894) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is [(3aS,5S,6R,7aS)-5-acetyloxy-3-methylidene-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate.

Molecular Properties

Compound Name[(3aS,5S,6R,7aS)-5-acetyloxy-3-methylidene-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate
PubChem CID10825894
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name[(3aS,5S,6R,7aS)-5-acetyloxy-3-methylidene-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate
SMILESC=C1CO[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)C[C@@H]12
InChIInChI=1S/C13H18O6/c1-7-5-17-13-10(7)4-11(18-9(3)15)12(19-13)6-16-8(2)14/h10-13H,1,4-6H2,2-3H3/t10-,11-,12+,13-/m0/s1
InChIKeySUYCMNKEGBEDSE-RVMXOQNASA-N
XLogP0.80
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

[(2R)-3,5-diacetyloxyoxolan-2-yl]methyl acetate
CID 121297431
[(2R,3R,5R)-3-acetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 14214681
[(2R,3R,5S)-3-acetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate
CID 134830825
[(3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-2-methylidene-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 10042251
[(2R,3R,5R,6R)-3-acetyloxy-6-chloro-5-nitrosooxan-2-yl]methyl acetate
CID 88815539
[(1R,3R,5R,6R,8S,10R,11S,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47S,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-10,15,20,25,30,35-hexakis(acetyloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate
CID 172907884
[(1S,3R,4R,5R,6S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]methyl acetate
CID 177486960
[(2R)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 70902422
[(1S,3R,4R,5S,6S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]methyl acetate
CID 177456552
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]methyl acetate
CID 134202816
[(3S,4S,6R)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903122

Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,6R,7aS)-5-acetyloxy-3-methylidene-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate?
The IUPAC name of [(3aS,5S,6R,7aS)-5-acetyloxy-3-methylidene-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate (CID 10825894) is [(3aS,5S,6R,7aS)-5-acetyloxy-3-methylidene-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate.
What is the SMILES notation for [(3aS,5S,6R,7aS)-5-acetyloxy-3-methylidene-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate?
The canonical SMILES for [(3aS,5S,6R,7aS)-5-acetyloxy-3-methylidene-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate is C=C1CO[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)C[C@@H]12.
What is the InChIKey of [(3aS,5S,6R,7aS)-5-acetyloxy-3-methylidene-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate?
The InChIKey is SUYCMNKEGBEDSE-RVMXOQNASA-N. The full InChI is InChI=1S/C13H18O6/c1-7-5-17-13-10(7)4-11(18-9(3)15)12(19-13)6-16-8(2)14/h10-13H,1,4-6H2,2-3H3/t10-,11-,12+,13-/m0/s1.
What are the key properties of [(3aS,5S,6R,7aS)-5-acetyloxy-3-methylidene-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate?
[(3aS,5S,6R,7aS)-5-acetyloxy-3-methylidene-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate has a molecular weight of 270.28 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,6R,7aS)-5-acetyloxy-3-methylidene-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate is sourced from PubChem (CID 10825894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).