methyl (2S,3S,4S,5R,6S)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate

C26H30O8 — CID 13325709

IUPACmethyl (2S,3S,4S,5R,6S)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate
SMILESC=CCO[C@H]1O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C26H30O8/c1-4-15-30-26-24(32-17-20-13-9-6-10-14-20)21(31-16-19-11-7-5-8-12-19)22(33-18(2)27)23(34-26)25(28)29-3/h4-14,21-24,26H,1,15-17H2,2-3H3/t21-,22-,23-,24+,26-/m0/s1
InChIKeyBARJYTRFLPSMDH-LSHRBJLDSA-N
MW470.52 g/mol
LogP3.19
Rot. Bonds11

About methyl (2S,3S,4S,5R,6S)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate (PubChem CID 13325709) has the molecular formula C26H30O8 and a molecular weight of 470.52 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate
PubChem CID13325709
Molecular FormulaC26H30O8
Molecular Weight470.52 g/mol
Exact Mass470.19
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate
SMILESC=CCO[C@H]1O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C26H30O8/c1-4-15-30-26-24(32-17-20-13-9-6-10-14-20)21(31-16-19-11-7-5-8-12-19)22(33-18(2)27)23(34-26)25(28)29-3/h4-14,21-24,26H,1,15-17H2,2-3H3/t21-,22-,23-,24+,26-/m0/s1
InChIKeyBARJYTRFLPSMDH-LSHRBJLDSA-N
XLogP3.19
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4S,5R,6S)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate with MolForge

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Related Compounds

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CID 115145
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CID 234981
Diethyl 2-phenyl-1,3-dioxolane-4,5-dicarboxylate
CID 496418
3-(Benzoyloxy)-2-hydroxypropyl beta-d-glucopyranosiduronic acid
CID 45783079
(3R,4S,5R,6R)-3,4,5-Tris(benzyloxy)-6-((benzyloxy)methyl)oxan-2-one
CID 10907626
(3R,4R,5R)-3,4-bis(benzyloxy)-5-((benzyloxy)methyl)dihydrofuran-2(3H)-one
CID 11004289
2-Hydroxy-2,2-diphenylacetic acid-glucuronide
CID 169501848
Dimethyl 3,5-diphenyltetrahydro-2,4-furandicarboxylate
CID 11836756
Prunasin acid
CID 16061681
(1R,6E,13R,15S,16R,17S)-15-octoxy-16,17-bis(phenylmethoxy)-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene-3,10-dione
CID 46933696
Mls003107267
CID 320172

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate (CID 13325709) is methyl (2S,3S,4S,5R,6S)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate is C=CCO[C@H]1O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate?
The InChIKey is BARJYTRFLPSMDH-LSHRBJLDSA-N. The full InChI is InChI=1S/C26H30O8/c1-4-15-30-26-24(32-17-20-13-9-6-10-14-20)21(31-16-19-11-7-5-8-12-19)22(33-18(2)27)23(34-26)25(28)29-3/h4-14,21-24,26H,1,15-17H2,2-3H3/t21-,22-,23-,24+,26-/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate has a molecular weight of 470.52 g/mol, XLogP of 3.19, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate is sourced from PubChem (CID 13325709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).