methyl (1S,3R,4R,5R,6S)-4,5-diacetyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate

C18H20O9 — CID 102063357

IUPACmethyl (1S,3R,4R,5R,6S)-4,5-diacetyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate
SMILESCOC(=O)[C@@]12O[C@@H](OCc3ccccc3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O2
InChIInChI=1S/C18H20O9/c1-10(19)24-13-14(25-11(2)20)16(23-9-12-7-5-4-6-8-12)27-18(15(13)26-18)17(21)22-3/h4-8,13-16H,9H2,1-3H3/t13-,14-,15+,16-,18+/m1/s1
InChIKeyTXOXWCVSIDODDA-QFXBJFAPSA-N
MW380.35 g/mol
LogP0.69
Rot. Bonds6

About methyl (1S,3R,4R,5R,6S)-4,5-diacetyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate

methyl (1S,3R,4R,5R,6S)-4,5-diacetyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate (PubChem CID 102063357) has the molecular formula C18H20O9 and a molecular weight of 380.35 g/mol. Its IUPAC name is methyl (1S,3R,4R,5R,6S)-4,5-diacetyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,4R,5R,6S)-4,5-diacetyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate
PubChem CID102063357
Molecular FormulaC18H20O9
Molecular Weight380.35 g/mol
Exact Mass380.11
IUPAC Namemethyl (1S,3R,4R,5R,6S)-4,5-diacetyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate
SMILESCOC(=O)[C@@]12O[C@@H](OCc3ccccc3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O2
InChIInChI=1S/C18H20O9/c1-10(19)24-13-14(25-11(2)20)16(23-9-12-7-5-4-6-8-12)27-18(15(13)26-18)17(21)22-3/h4-8,13-16H,9H2,1-3H3/t13-,14-,15+,16-,18+/m1/s1
InChIKeyTXOXWCVSIDODDA-QFXBJFAPSA-N
XLogP0.69
TPSA109.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate
CID 10505691
methyl (1S,3R,4R,5R,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate
CID 10791229
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate
CID 2747755
[(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 11754556
methyl (2S,3S,4R,5R,6R)-3-bromo-2-hydroxy-4,5,6-tris(phenylmethoxy)oxane-2-carboxylate
CID 10698043
(3-acetyloxy-2-phenylmethoxyoxan-4-yl) acetate
CID 23271774
[(2S,3R,4R,5S,6S)-2-acetyloxy-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 91335694
[2-acetyloxy-2-(3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl)ethyl] acetate
CID 560999
[(2R)-2-acetyloxy-2-[(2S,3S,4R,5S)-3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl]ethyl] acetate
CID 23240591
(3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylic acid
CID 23820291
(2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylic acid
CID 10042847
[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921480

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,4R,5R,6S)-4,5-diacetyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate?
The IUPAC name of methyl (1S,3R,4R,5R,6S)-4,5-diacetyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate (CID 102063357) is methyl (1S,3R,4R,5R,6S)-4,5-diacetyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate.
What is the SMILES notation for methyl (1S,3R,4R,5R,6S)-4,5-diacetyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate?
The canonical SMILES for methyl (1S,3R,4R,5R,6S)-4,5-diacetyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate is COC(=O)[C@@]12O[C@@H](OCc3ccccc3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O2.
What is the InChIKey of methyl (1S,3R,4R,5R,6S)-4,5-diacetyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate?
The InChIKey is TXOXWCVSIDODDA-QFXBJFAPSA-N. The full InChI is InChI=1S/C18H20O9/c1-10(19)24-13-14(25-11(2)20)16(23-9-12-7-5-4-6-8-12)27-18(15(13)26-18)17(21)22-3/h4-8,13-16H,9H2,1-3H3/t13-,14-,15+,16-,18+/m1/s1.
What are the key properties of methyl (1S,3R,4R,5R,6S)-4,5-diacetyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate?
methyl (1S,3R,4R,5R,6S)-4,5-diacetyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate has a molecular weight of 380.35 g/mol, XLogP of 0.69, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,4R,5R,6S)-4,5-diacetyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate is sourced from PubChem (CID 102063357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).