[(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

C14H18O9 — CID 10042251

IUPAC[(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
SMILESC=C1O[C@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2O1
InChIInChI=1S/C14H18O9/c1-6(15)18-5-10-11(19-7(2)16)12(20-8(3)17)13-14(23-10)22-9(4)21-13/h10-14H,4-5H2,1-3H3/t10-,11+,12+,13-,14+/m1/s1
InChIKeyFHDICTTVZCJNDK-HTOAHKCRSA-N
MW330.29 g/mol
LogP0.02
Rot. Bonds4

About [(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

[(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 (PubChem CID 10042251) has the molecular formula C14H18O9 and a molecular weight of 330.29 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10042251
Molecular FormulaC14H18O9
Molecular Weight330.29 g/mol
Exact Mass330.10
IUPAC Name[(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
SMILESC=C1O[C@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2O1
InChIInChI=1S/C14H18O9/c1-6(15)18-5-10-11(19-7(2)16)12(20-8(3)17)13-14(23-10)22-9(4)21-13/h10-14H,4-5H2,1-3H3/t10-,11+,12+,13-,14+/m1/s1
InChIKeyFHDICTTVZCJNDK-HTOAHKCRSA-N
XLogP0.02
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(1S,3R,4R,5R,6S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]methyl acetate
CID 177486960
[(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
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(3aS,5R,6S,7S,7aS)-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate
CID 171395865
[(6R,7R)-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate
CID 118669933
[(2S,3R,4S,5R)-3,4-diacetyloxy-5-sulfanyloxolan-2-yl]methyl acetate
CID 91464161
[(3aR,5R,6R,7R,7aR)-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate;methane
CID 158999894
[6,7-diacetyloxy-2-(trichloromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate
CID 72772902
[(2R)-6,7-diacetyloxy-2-methoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 71171228
[(2S,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 12047165
[(3R,4R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 155816250

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1O[C@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2O1.
What is the InChIKey of [(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?
The InChIKey is FHDICTTVZCJNDK-HTOAHKCRSA-N. The full InChI is InChI=1S/C14H18O9/c1-6(15)18-5-10-11(19-7(2)16)12(20-8(3)17)13-14(23-10)22-9(4)21-13/h10-14H,4-5H2,1-3H3/t10-,11+,12+,13-,14+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 330.29 g/mol, XLogP of 0.02, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10042251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).