[(3R,9S)-3-methoxy-5-oxo-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-8-yl] acetate

C18H20O8 — CID 135022464

IUPAC[(3R,9S)-3-methoxy-5-oxo-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-8-yl] acetate
SMILESCO[C@@]12CC(=O)OC1C(OC(C)=O)[C@H]1OC(c3ccccc3)OCC1O2
InChIInChI=1S/C18H20O8/c1-10(19)23-15-14-12(26-18(21-2)8-13(20)24-16(15)18)9-22-17(25-14)11-6-4-3-5-7-11/h3-7,12,14-17H,8-9H2,1-2H3/t12?,14-,15?,16?,17?,18+/m0/s1
InChIKeySRXIUYQHCDPJEJ-LKWYEHBWSA-N
MW364.35 g/mol
LogP1.09
Rot. Bonds3

About [(3R,9S)-3-methoxy-5-oxo-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-8-yl] acetate

[(3R,9S)-3-methoxy-5-oxo-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-8-yl] acetate (PubChem CID 135022464) has the molecular formula C18H20O8 and a molecular weight of 364.35 g/mol. Its IUPAC name is [(3R,9S)-3-methoxy-5-oxo-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-8-yl] acetate.

Molecular Properties

Compound Name[(3R,9S)-3-methoxy-5-oxo-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-8-yl] acetate
PubChem CID135022464
Molecular FormulaC18H20O8
Molecular Weight364.35 g/mol
Exact Mass364.12
IUPAC Name[(3R,9S)-3-methoxy-5-oxo-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-8-yl] acetate
SMILESCO[C@@]12CC(=O)OC1C(OC(C)=O)[C@H]1OC(c3ccccc3)OCC1O2
InChIInChI=1S/C18H20O8/c1-10(19)23-15-14-12(26-18(21-2)8-13(20)24-16(15)18)9-22-17(25-14)11-6-4-3-5-7-11/h3-7,12,14-17H,8-9H2,1-2H3/t12?,14-,15?,16?,17?,18+/m0/s1
InChIKeySRXIUYQHCDPJEJ-LKWYEHBWSA-N
XLogP1.09
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(3R,9S)-3-methoxy-5-oxo-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-8-yl] acetate with MolForge

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Related Compounds

[(2R,4aR,6R,7R,8S,8aR)-8-acetyloxy-6-formyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 11279979
(7-acetyloxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate
CID 20832545
[(2S,4aR,6S,7R,8R,8aS)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 11302672
[(4aR,6S,7R,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 14483128
[(2R,4aR,6R,7R,8S,8aR)-7-acetyloxy-6-[[(6R,7R,8S)-6,7-diacetyloxy-5-methoxy-1,4-dioxaspiro[2.5]octan-8-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 11376991
[(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-2-phenyl-6-phenylselanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 11037714
(7-acetyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate
CID 5125864
[(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 39355168
[(2R,4aR,6R,7S,8S,8aR)-7-acetyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 71653974
[(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-8-prop-2-enoxycarbonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 102239262
[(6R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 134867179
[(2R,4aR,6S,7R,8S,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 11338605

Frequently Asked Questions

What is the IUPAC name of [(3R,9S)-3-methoxy-5-oxo-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-8-yl] acetate?
The IUPAC name of [(3R,9S)-3-methoxy-5-oxo-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-8-yl] acetate (CID 135022464) is [(3R,9S)-3-methoxy-5-oxo-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-8-yl] acetate.
What is the SMILES notation for [(3R,9S)-3-methoxy-5-oxo-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-8-yl] acetate?
The canonical SMILES for [(3R,9S)-3-methoxy-5-oxo-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-8-yl] acetate is CO[C@@]12CC(=O)OC1C(OC(C)=O)[C@H]1OC(c3ccccc3)OCC1O2.
What is the InChIKey of [(3R,9S)-3-methoxy-5-oxo-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-8-yl] acetate?
The InChIKey is SRXIUYQHCDPJEJ-LKWYEHBWSA-N. The full InChI is InChI=1S/C18H20O8/c1-10(19)23-15-14-12(26-18(21-2)8-13(20)24-16(15)18)9-22-17(25-14)11-6-4-3-5-7-11/h3-7,12,14-17H,8-9H2,1-2H3/t12?,14-,15?,16?,17?,18+/m0/s1.
What are the key properties of [(3R,9S)-3-methoxy-5-oxo-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-8-yl] acetate?
[(3R,9S)-3-methoxy-5-oxo-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-8-yl] acetate has a molecular weight of 364.35 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,9S)-3-methoxy-5-oxo-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-8-yl] acetate is sourced from PubChem (CID 135022464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).