2-bromo-2-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]acetaldehyde;2-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]ethenyl acetate

C60H65BrO11 — CID 159479000

IUPAC2-bromo-2-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]acetaldehyde;2-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]ethenyl acetate
SMILESCC(=O)OC=CC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@]1(C)OCc1ccccc1.C[C@@]1(OCc2ccccc2)C(C(Br)C=O)O[C@H](COCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C31H34O6.C29H31BrO5/c1-24(32)34-19-18-29-31(2,36-22-27-16-10-5-11-17-27)30(35-21-26-14-8-4-9-15-26)28(37-29)23-33-20-25-12-6-3-7-13-25;1-29(34-20-24-15-9-4-10-16-24)27(25(30)17-31)35-26(21-32-18-22-11-5-2-6-12-22)28(29)33-19-23-13-7-3-8-14-23/h3-19,28-30H,20-23H2,1-2H3;2-17,25-28H,18-21H2,1H3/t28-,29?,30-,31+;25?,26-,27?,28-,29-/m11/s1
InChIKeyLWTJJUCGRSNITK-VVROGHFQSA-N
MW1042.07 g/mol
LogP11.10
Rot. Bonds24

About 2-bromo-2-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]acetaldehyde;2-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]ethenyl acetate

2-bromo-2-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]acetaldehyde;2-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]ethenyl acetate (PubChem CID 159479000) has the molecular formula C60H65BrO11 and a molecular weight of 1042.07 g/mol. Its IUPAC name is 2-bromo-2-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]acetaldehyde;2-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]ethenyl acetate.

Molecular Properties

Compound Name2-bromo-2-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]acetaldehyde;2-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]ethenyl acetate
PubChem CID159479000
Molecular FormulaC60H65BrO11
Molecular Weight1042.07 g/mol
Exact Mass1040.37
IUPAC Name2-bromo-2-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]acetaldehyde;2-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]ethenyl acetate
SMILESCC(=O)OC=CC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@]1(C)OCc1ccccc1.C[C@@]1(OCc2ccccc2)C(C(Br)C=O)O[C@H](COCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C31H34O6.C29H31BrO5/c1-24(32)34-19-18-29-31(2,36-22-27-16-10-5-11-17-27)30(35-21-26-14-8-4-9-15-26)28(37-29)23-33-20-25-12-6-3-7-13-25;1-29(34-20-24-15-9-4-10-16-24)27(25(30)17-31)35-26(21-32-18-22-11-5-2-6-12-22)28(29)33-19-23-13-7-3-8-14-23/h3-19,28-30H,20-23H2,1-2H3;2-17,25-28H,18-21H2,1H3/t28-,29?,30-,31+;25?,26-,27?,28-,29-/m11/s1
InChIKeyLWTJJUCGRSNITK-VVROGHFQSA-N
XLogP11.10
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001042.07
LogP ≤ 511.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-bromo-2-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]acetaldehyde;2-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]ethenyl acetate with MolForge

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Related Compounds

(2S,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 118108846
(4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 163445838
(2R,3S,4R,5R)-2,3-dimethyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 58759413
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
(1,2-dimethyl-3-phenylmethoxycyclopropyl)oxymethylbenzene
CID 90999367
2-[(2R,3R,4R,5R,6R)-4-acetyloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 11226405
[(2R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 91180261
[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 11081066
(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 14039722
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 11743535
(3R,4R,5R)-3-(cyclohexa-1,3-dien-1-ylmethoxy)-2-methoxy-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 70964490
2-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]acetaldehyde
CID 11149732

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]acetaldehyde;2-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]ethenyl acetate?
The IUPAC name of 2-bromo-2-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]acetaldehyde;2-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]ethenyl acetate (CID 159479000) is 2-bromo-2-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]acetaldehyde;2-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]ethenyl acetate.
What is the SMILES notation for 2-bromo-2-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]acetaldehyde;2-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]ethenyl acetate?
The canonical SMILES for 2-bromo-2-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]acetaldehyde;2-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]ethenyl acetate is CC(=O)OC=CC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@]1(C)OCc1ccccc1.C[C@@]1(OCc2ccccc2)C(C(Br)C=O)O[C@H](COCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of 2-bromo-2-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]acetaldehyde;2-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]ethenyl acetate?
The InChIKey is LWTJJUCGRSNITK-VVROGHFQSA-N. The full InChI is InChI=1S/C31H34O6.C29H31BrO5/c1-24(32)34-19-18-29-31(2,36-22-27-16-10-5-11-17-27)30(35-21-26-14-8-4-9-15-26)28(37-29)23-33-20-25-12-6-3-7-13-25;1-29(34-20-24-15-9-4-10-16-24)27(25(30)17-31)35-26(21-32-18-22-11-5-2-6-12-22)28(29)33-19-23-13-7-3-8-14-23/h3-19,28-30H,20-23H2,1-2H3;2-17,25-28H,18-21H2,1H3/t28-,29?,30-,31+;25?,26-,27?,28-,29-/m11/s1.
What are the key properties of 2-bromo-2-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]acetaldehyde;2-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]ethenyl acetate?
2-bromo-2-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]acetaldehyde;2-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]ethenyl acetate has a molecular weight of 1042.07 g/mol, XLogP of 11.10, 24 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]acetaldehyde;2-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]ethenyl acetate is sourced from PubChem (CID 159479000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).