[(2R,3R,4S,5R,6S)-6-methoxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hypochlorite

C29H33ClO6 — CID 70396461

IUPAC[(2R,3R,4S,5R,6S)-6-methoxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hypochlorite
SMILESCO[C@@]1(C)O[C@H](COCl)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C29H33ClO6/c1-29(31-2)28(34-20-24-16-10-5-11-17-24)27(33-19-23-14-8-4-9-15-23)26(25(36-29)21-35-30)32-18-22-12-6-3-7-13-22/h3-17,25-28H,18-21H2,1-2H3/t25-,26-,27+,28-,29+/m1/s1
InChIKeyJACVQGDQMXTCRC-RQKPWJHBSA-N
MW513.03 g/mol
LogP5.67
Rot. Bonds12

About [(2R,3R,4S,5R,6S)-6-methoxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hypochlorite

[(2R,3R,4S,5R,6S)-6-methoxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hypochlorite (PubChem CID 70396461) has the molecular formula C29H33ClO6 and a molecular weight of 513.03 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-methoxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hypochlorite.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-6-methoxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hypochlorite
PubChem CID70396461
Molecular FormulaC29H33ClO6
Molecular Weight513.03 g/mol
Exact Mass512.20
IUPAC Name[(2R,3R,4S,5R,6S)-6-methoxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hypochlorite
SMILESCO[C@@]1(C)O[C@H](COCl)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C29H33ClO6/c1-29(31-2)28(34-20-24-16-10-5-11-17-24)27(33-19-23-14-8-4-9-15-23)26(25(36-29)21-35-30)32-18-22-12-6-3-7-13-22/h3-17,25-28H,18-21H2,1-2H3/t25-,26-,27+,28-,29+/m1/s1
InChIKeyJACVQGDQMXTCRC-RQKPWJHBSA-N
XLogP5.67
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.03
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S,5R,6R)-2-chloro-2-methyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 58018263
(3R,4S,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 14445991
(2S,3R,4S,5S,6R)-2-ethenyl-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 122227332
[(2R,3R,4S,5R,6R)-2-bromo-6-[(2-methylpropan-2-yl)oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]-dimethylsilane
CID 173333738
methyl (2R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 135042253
(1S,2S,3R,4R,6S,9S,10S,11S,12R,13R)-1,2,3,10,11,12-hexakis(phenylmethoxy)-4,13-bis(phenylmethoxymethyl)-5,8,14,16-tetraoxadispiro[5.2.59.26]hexadecane
CID 101140893
(2S,3S,4R,5S,6R,8S)-8,9,9-trimethyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane
CID 122383294
(3R,4S,5S)-2-methoxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 51350664
(2R,3R,5R,6S)-1-methyl-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-ol
CID 102432631
[(2S,3R,4S,5R,6R)-2-ethoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 15756018
(5S,8R)-8,9,10-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]dec-2-ene
CID 134833756
(3aR,5R,6S,7S,7aR)-2-methoxy-2-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 11092391

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-6-methoxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hypochlorite?
The IUPAC name of [(2R,3R,4S,5R,6S)-6-methoxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hypochlorite (CID 70396461) is [(2R,3R,4S,5R,6S)-6-methoxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hypochlorite.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-methoxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hypochlorite?
The canonical SMILES for [(2R,3R,4S,5R,6S)-6-methoxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hypochlorite is CO[C@@]1(C)O[C@H](COCl)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-6-methoxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hypochlorite?
The InChIKey is JACVQGDQMXTCRC-RQKPWJHBSA-N. The full InChI is InChI=1S/C29H33ClO6/c1-29(31-2)28(34-20-24-16-10-5-11-17-24)27(33-19-23-14-8-4-9-15-23)26(25(36-29)21-35-30)32-18-22-12-6-3-7-13-22/h3-17,25-28H,18-21H2,1-2H3/t25-,26-,27+,28-,29+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-6-methoxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hypochlorite?
[(2R,3R,4S,5R,6S)-6-methoxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hypochlorite has a molecular weight of 513.03 g/mol, XLogP of 5.67, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-6-methoxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hypochlorite is sourced from PubChem (CID 70396461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).