[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(oxan-4-yloxy)phenyl]-6-methoxyoxan-2-yl]methyl acetate

C26H33ClO12 — CID 69198120

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(oxan-4-yloxy)phenyl]-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@@]1(c2ccc(Cl)c(OC3CCOCC3)c2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C26H33ClO12/c1-14(28)34-13-22-23(35-15(2)29)24(36-16(3)30)25(37-17(4)31)26(32-5,39-22)18-6-7-20(27)21(12-18)38-19-8-10-33-11-9-19/h6-7,12,19,22-25H,8-11,13H2,1-5H3/t22-,23-,24+,25-,26+/m1/s1
InChIKeyYAIRBEIQMXEVRR-RTJMFUJLSA-N
MW572.99 g/mol
LogP2.45
Rot. Bonds9

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(oxan-4-yloxy)phenyl]-6-methoxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(oxan-4-yloxy)phenyl]-6-methoxyoxan-2-yl]methyl acetate (PubChem CID 69198120) has the molecular formula C26H33ClO12 and a molecular weight of 572.99 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(oxan-4-yloxy)phenyl]-6-methoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(oxan-4-yloxy)phenyl]-6-methoxyoxan-2-yl]methyl acetate
PubChem CID69198120
Molecular FormulaC26H33ClO12
Molecular Weight572.99 g/mol
Exact Mass572.17
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(oxan-4-yloxy)phenyl]-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@@]1(c2ccc(Cl)c(OC3CCOCC3)c2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C26H33ClO12/c1-14(28)34-13-22-23(35-15(2)29)24(36-16(3)30)25(37-17(4)31)26(32-5,39-22)18-6-7-20(27)21(12-18)38-19-8-10-33-11-9-19/h6-7,12,19,22-25H,8-11,13H2,1-5H3/t22-,23-,24+,25-,26+/m1/s1
InChIKeyYAIRBEIQMXEVRR-RTJMFUJLSA-N
XLogP2.45
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.99
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-6-hydroxyoxan-2-yl]methyl acetate
CID 86602787
[3,4,5-triacetyloxy-6-[4-chloro-3-(phenoxymethyl)phenyl]-6-methoxyoxan-2-yl]methyl acetate
CID 71117768
[(3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxyoxan-2-yl]methyl acetate
CID 145183268
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(oxan-4-yloxy)phenyl]methyl]phenyl]-6-hydroxyoxan-2-yl]methyl acetate
CID 67131587
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-cyclobutyloxyphenyl)methyl]phenyl]-6-hydroxyoxan-2-yl]methyl acetate
CID 140524198
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-hydroxyoxan-2-yl]methyl acetate
CID 67131388
[(2R,3S,4S,5R)-3,5-diacetyloxy-6-[4-chloro-3-[(4-spiro[3.5]nonan-7-ylphenyl)methyl]phenyl]-4-hydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 90127668
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[(4,4-dimethoxycyclohexylidene)methyl]phenyl]-6-methoxyoxan-2-yl]methyl acetate
CID 69199166
CID 143282373
CID 143282373
[3,4,5-triacetyloxy-6-[3-chloro-4-[(4-ethoxyphenyl)methyl]phenyl]-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 126752177
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-amino-6-hydroxyoxan-2-yl]methyl acetate
CID 70565465
[(2R,3R,4S,5R)-4,5-diacetyloxy-6-[3-[(5-bromothiophen-2-yl)-hydroxymethyl]-4-chlorophenyl]-2-ethyl-6-methoxyoxan-3-yl] acetate
CID 58242634

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(oxan-4-yloxy)phenyl]-6-methoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(oxan-4-yloxy)phenyl]-6-methoxyoxan-2-yl]methyl acetate (CID 69198120) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(oxan-4-yloxy)phenyl]-6-methoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(oxan-4-yloxy)phenyl]-6-methoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(oxan-4-yloxy)phenyl]-6-methoxyoxan-2-yl]methyl acetate is CO[C@@]1(c2ccc(Cl)c(OC3CCOCC3)c2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(oxan-4-yloxy)phenyl]-6-methoxyoxan-2-yl]methyl acetate?
The InChIKey is YAIRBEIQMXEVRR-RTJMFUJLSA-N. The full InChI is InChI=1S/C26H33ClO12/c1-14(28)34-13-22-23(35-15(2)29)24(36-16(3)30)25(37-17(4)31)26(32-5,39-22)18-6-7-20(27)21(12-18)38-19-8-10-33-11-9-19/h6-7,12,19,22-25H,8-11,13H2,1-5H3/t22-,23-,24+,25-,26+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(oxan-4-yloxy)phenyl]-6-methoxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(oxan-4-yloxy)phenyl]-6-methoxyoxan-2-yl]methyl acetate has a molecular weight of 572.99 g/mol, XLogP of 2.45, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(oxan-4-yloxy)phenyl]-6-methoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 69198120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).