[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-5-methyl-6-[2-methyl-4-[2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)ethenyl]phenoxy]oxan-2-yl]methyl acetate

C29H36BNO14 — CID 154064855

IUPAC[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-5-methyl-6-[2-methyl-4-[2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)ethenyl]phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Oc2ccc(C=CB3OC(=O)CN(C)CC(=O)O3)cc2C)[C@@](C)(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C29H36BNO14/c1-16-12-21(10-11-30-44-24(36)13-31(7)14-25(37)45-30)8-9-22(16)41-28-29(6,43-20(5)35)27(40-19(4)34)26(39-18(3)33)23(42-28)15-38-17(2)32/h8-12,23,26-28H,13-15H2,1-7H3/t23-,26-,27+,28+,29+/m1/s1
InChIKeyVCAULWPIAHFJSP-BSNVCIOISA-N
MW633.41 g/mol
LogP0.92
Rot. Bonds9

About [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-5-methyl-6-[2-methyl-4-[2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)ethenyl]phenoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-5-methyl-6-[2-methyl-4-[2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)ethenyl]phenoxy]oxan-2-yl]methyl acetate (PubChem CID 154064855) has the molecular formula C29H36BNO14 and a molecular weight of 633.41 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-5-methyl-6-[2-methyl-4-[2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)ethenyl]phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-5-methyl-6-[2-methyl-4-[2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)ethenyl]phenoxy]oxan-2-yl]methyl acetate
PubChem CID154064855
Molecular FormulaC29H36BNO14
Molecular Weight633.41 g/mol
Exact Mass633.22
IUPAC Name[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-5-methyl-6-[2-methyl-4-[2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)ethenyl]phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Oc2ccc(C=CB3OC(=O)CN(C)CC(=O)O3)cc2C)[C@@](C)(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C29H36BNO14/c1-16-12-21(10-11-30-44-24(36)13-31(7)14-25(37)45-30)8-9-22(16)41-28-29(6,43-20(5)35)27(40-19(4)34)26(39-18(3)33)23(42-28)15-38-17(2)32/h8-12,23,26-28H,13-15H2,1-7H3/t23-,26-,27+,28+,29+/m1/s1
InChIKeyVCAULWPIAHFJSP-BSNVCIOISA-N
XLogP0.92
TPSA179.50 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.41
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-5-methyl-6-[2-methyl-4-[2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)ethenyl]phenoxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-[4-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-3,5-dimethyloxan-2-yl]oxy-3-methylphenyl]cyclopropyl]-2-methylphenoxy]-5-methyloxan-2-yl]methyl acetate
CID 90441632
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(3,4-dimethoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate
CID 102405972
[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-formyl-2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate
CID 124901411
[3,4-diacetyloxy-6-(4-bromo-2-methylphenoxy)-5-fluorooxan-2-yl]methyl acetate
CID 123724386
[3,4-diacetyloxy-5-(4-formyl-2-hydroxyphenoxy)oxolan-2-yl]methyl acetate
CID 59731280
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-5,6-dibromooxan-2-yl]methyl acetate
CID 23256639
[5-formyl-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-oxidoazanium
CID 140721781
2-[4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-bromo-2-methylphenoxy)oxan-3-yl]acetic acid
CID 78001871
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(3Z)-3-(1-benzyl-2-oxoindol-3-ylidene)-2-oxopropyl]oxan-2-yl]methyl acetate
CID 155515102
acetyloxy-[3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]mercury
CID 16683697
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]oxan-2-yl]methyl acetate
CID 11274701
[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-ethoxy-4-formylphenoxy)oxan-2-yl]methyl acetate
CID 91758113

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-5-methyl-6-[2-methyl-4-[2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)ethenyl]phenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-5-methyl-6-[2-methyl-4-[2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)ethenyl]phenoxy]oxan-2-yl]methyl acetate (CID 154064855) is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-5-methyl-6-[2-methyl-4-[2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)ethenyl]phenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-5-methyl-6-[2-methyl-4-[2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)ethenyl]phenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-5-methyl-6-[2-methyl-4-[2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)ethenyl]phenoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](Oc2ccc(C=CB3OC(=O)CN(C)CC(=O)O3)cc2C)[C@@](C)(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-5-methyl-6-[2-methyl-4-[2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)ethenyl]phenoxy]oxan-2-yl]methyl acetate?
The InChIKey is VCAULWPIAHFJSP-BSNVCIOISA-N. The full InChI is InChI=1S/C29H36BNO14/c1-16-12-21(10-11-30-44-24(36)13-31(7)14-25(37)45-30)8-9-22(16)41-28-29(6,43-20(5)35)27(40-19(4)34)26(39-18(3)33)23(42-28)15-38-17(2)32/h8-12,23,26-28H,13-15H2,1-7H3/t23-,26-,27+,28+,29+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-5-methyl-6-[2-methyl-4-[2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)ethenyl]phenoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-5-methyl-6-[2-methyl-4-[2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)ethenyl]phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 633.41 g/mol, XLogP of 0.92, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-5-methyl-6-[2-methyl-4-[2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)ethenyl]phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 154064855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).