[(3R,4R,6R,7S)-7,8-diacetyloxy-6-methoxy-5-oxaspiro[3.4]octan-3-yl] benzoate

C19H22O8 — CID 167652212

IUPAC[(3R,4R,6R,7S)-7,8-diacetyloxy-6-methoxy-5-oxaspiro[3.4]octan-3-yl] benzoate
SMILESCO[C@@H]1O[C@@]2(CC[C@H]2OC(=O)c2ccccc2)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H22O8/c1-11(20)24-15-16(25-12(2)21)19(27-18(15)23-3)10-9-14(19)26-17(22)13-7-5-4-6-8-13/h4-8,14-16,18H,9-10H2,1-3H3/t14-,15+,16?,18-,19-/m1/s1
InChIKeyFBNOLLDHRKNVBL-DHJBKQEOSA-N
MW378.38 g/mol
LogP1.61
Rot. Bonds5

About [(3R,4R,6R,7S)-7,8-diacetyloxy-6-methoxy-5-oxaspiro[3.4]octan-3-yl] benzoate

[(3R,4R,6R,7S)-7,8-diacetyloxy-6-methoxy-5-oxaspiro[3.4]octan-3-yl] benzoate (PubChem CID 167652212) has the molecular formula C19H22O8 and a molecular weight of 378.38 g/mol. Its IUPAC name is [(3R,4R,6R,7S)-7,8-diacetyloxy-6-methoxy-5-oxaspiro[3.4]octan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,4R,6R,7S)-7,8-diacetyloxy-6-methoxy-5-oxaspiro[3.4]octan-3-yl] benzoate
PubChem CID167652212
Molecular FormulaC19H22O8
Molecular Weight378.38 g/mol
Exact Mass378.13
IUPAC Name[(3R,4R,6R,7S)-7,8-diacetyloxy-6-methoxy-5-oxaspiro[3.4]octan-3-yl] benzoate
SMILESCO[C@@H]1O[C@@]2(CC[C@H]2OC(=O)c2ccccc2)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H22O8/c1-11(20)24-15-16(25-12(2)21)19(27-18(15)23-3)10-9-14(19)26-17(22)13-7-5-4-6-8-13/h4-8,14-16,18H,9-10H2,1-3H3/t14-,15+,16?,18-,19-/m1/s1
InChIKeyFBNOLLDHRKNVBL-DHJBKQEOSA-N
XLogP1.61
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R,4R,6R,7S)-7,8-diacetyloxy-6-methoxy-5-oxaspiro[3.4]octan-3-yl] benzoate with MolForge

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Related Compounds

[(1'S,4R)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl] benzoate
CID 155407539
[(1'R,4S,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl] benzoate
CID 164935186
[(1'R,3aR,4S)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl] benzoate
CID 164935244
[(4S)-7,8-diacetyloxy-6-(6-chloropurin-9-yl)-5-oxaspiro[3.4]octan-3-yl] benzoate
CID 155408773
[(2S,3S,5S)-5,6,7-triacetyloxy-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate
CID 174023981
[(3R,4R,6R,7S)-6,7,8-trihydroxy-5-oxaspiro[3.4]octan-3-yl] benzoate
CID 167652206
[(3S,4R,6R,7S)-6,7,8-trihydroxy-5-oxaspiro[3.4]octan-3-yl] benzoate
CID 167652207
[(1'R,4R,6R)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-yl] benzoate
CID 174024004
[(1'S,4R,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-yl] benzoate
CID 164935219
[(1S,3S,7R,9R)-8-acetyloxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184888
[(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate
CID 58625785
(4-methoxycyclohexyl) benzoate
CID 101493670

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6R,7S)-7,8-diacetyloxy-6-methoxy-5-oxaspiro[3.4]octan-3-yl] benzoate?
The IUPAC name of [(3R,4R,6R,7S)-7,8-diacetyloxy-6-methoxy-5-oxaspiro[3.4]octan-3-yl] benzoate (CID 167652212) is [(3R,4R,6R,7S)-7,8-diacetyloxy-6-methoxy-5-oxaspiro[3.4]octan-3-yl] benzoate.
What is the SMILES notation for [(3R,4R,6R,7S)-7,8-diacetyloxy-6-methoxy-5-oxaspiro[3.4]octan-3-yl] benzoate?
The canonical SMILES for [(3R,4R,6R,7S)-7,8-diacetyloxy-6-methoxy-5-oxaspiro[3.4]octan-3-yl] benzoate is CO[C@@H]1O[C@@]2(CC[C@H]2OC(=O)c2ccccc2)C(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,4R,6R,7S)-7,8-diacetyloxy-6-methoxy-5-oxaspiro[3.4]octan-3-yl] benzoate?
The InChIKey is FBNOLLDHRKNVBL-DHJBKQEOSA-N. The full InChI is InChI=1S/C19H22O8/c1-11(20)24-15-16(25-12(2)21)19(27-18(15)23-3)10-9-14(19)26-17(22)13-7-5-4-6-8-13/h4-8,14-16,18H,9-10H2,1-3H3/t14-,15+,16?,18-,19-/m1/s1.
What are the key properties of [(3R,4R,6R,7S)-7,8-diacetyloxy-6-methoxy-5-oxaspiro[3.4]octan-3-yl] benzoate?
[(3R,4R,6R,7S)-7,8-diacetyloxy-6-methoxy-5-oxaspiro[3.4]octan-3-yl] benzoate has a molecular weight of 378.38 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,6R,7S)-7,8-diacetyloxy-6-methoxy-5-oxaspiro[3.4]octan-3-yl] benzoate is sourced from PubChem (CID 167652212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).