[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-[2-[(4-methoxycyclohexylidene)methyl]phenyl]oxan-2-yl]methyl acetate

C28H36O11 — CID 69197767

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-[2-[(4-methoxycyclohexylidene)methyl]phenyl]oxan-2-yl]methyl acetate
SMILESCOC1CCC(=Cc2ccccc2[C@]2(O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)CC1
InChIInChI=1S/C28H36O11/c1-16(29)35-15-24-25(36-17(2)30)26(37-18(3)31)27(38-19(4)32)28(33,39-24)23-9-7-6-8-21(23)14-20-10-12-22(34-5)13-11-20/h6-9,14,22,24-27,33H,10-13,15H2,1-5H3/b20-14-/t22?,24-,25-,26+,27-,28+/m1/s1
InChIKeySUAAUFJDCMYHIO-NSYDJXIOSA-N
MW548.59 g/mol
LogP2.56
Rot. Bonds8

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-[2-[(4-methoxycyclohexylidene)methyl]phenyl]oxan-2-yl]methyl acetate (PubChem CID 69197767) has the molecular formula C28H36O11 and a molecular weight of 548.59 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-[2-[(4-methoxycyclohexylidene)methyl]phenyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-[2-[(4-methoxycyclohexylidene)methyl]phenyl]oxan-2-yl]methyl acetate
PubChem CID69197767
Molecular FormulaC28H36O11
Molecular Weight548.59 g/mol
Exact Mass548.23
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-[2-[(4-methoxycyclohexylidene)methyl]phenyl]oxan-2-yl]methyl acetate
SMILESCOC1CCC(=Cc2ccccc2[C@]2(O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)CC1
InChIInChI=1S/C28H36O11/c1-16(29)35-15-24-25(36-17(2)30)26(37-18(3)31)27(38-19(4)32)28(33,39-24)23-9-7-6-8-21(23)14-20-10-12-22(34-5)13-11-20/h6-9,14,22,24-27,33H,10-13,15H2,1-5H3/b20-14-/t22?,24-,25-,26+,27-,28+/m1/s1
InChIKeySUAAUFJDCMYHIO-NSYDJXIOSA-N
XLogP2.56
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.59
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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
1-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[3-[(4-methoxycyclohexylidene)methyl]-4-methylphenyl]oxan-3-yl]oxyethylideneoxidanium
CID 143172091
[(2R,3R,4R,5R,6S)-6-acetyl-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 102050378
[(2R,3R,4S,5R,6R)-6-acetyl-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 69227069
(3,4,5-triacetyloxy-6-carbamoyl-6-hydroxyoxan-2-yl)methyl acetate
CID 85395163
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-amino-6-hydroxyoxan-2-yl]methyl acetate
CID 70565465
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[(4,4-dimethoxycyclohexylidene)methyl]phenyl]-6-methoxyoxan-2-yl]methyl acetate
CID 69199166
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-bromo-3-(phenoxymethyl)phenyl]-6-hydroxyoxan-2-yl]methyl acetate
CID 67131622
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-cyano-3-fluorophenyl)-6-hydroxyoxan-2-yl]methyl acetate
CID 67131557
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-hydroxysulfanyloxan-2-yl]methyl acetate
CID 90799321
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-[2-[(4-methoxycyclohexylidene)methyl]phenyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-[2-[(4-methoxycyclohexylidene)methyl]phenyl]oxan-2-yl]methyl acetate (CID 69197767) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-[2-[(4-methoxycyclohexylidene)methyl]phenyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-[2-[(4-methoxycyclohexylidene)methyl]phenyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-[2-[(4-methoxycyclohexylidene)methyl]phenyl]oxan-2-yl]methyl acetate is COC1CCC(=Cc2ccccc2[C@]2(O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)CC1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-[2-[(4-methoxycyclohexylidene)methyl]phenyl]oxan-2-yl]methyl acetate?
The InChIKey is SUAAUFJDCMYHIO-NSYDJXIOSA-N. The full InChI is InChI=1S/C28H36O11/c1-16(29)35-15-24-25(36-17(2)30)26(37-18(3)31)27(38-19(4)32)28(33,39-24)23-9-7-6-8-21(23)14-20-10-12-22(34-5)13-11-20/h6-9,14,22,24-27,33H,10-13,15H2,1-5H3/b20-14-/t22?,24-,25-,26+,27-,28+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-[2-[(4-methoxycyclohexylidene)methyl]phenyl]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-[2-[(4-methoxycyclohexylidene)methyl]phenyl]oxan-2-yl]methyl acetate has a molecular weight of 548.59 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-[2-[(4-methoxycyclohexylidene)methyl]phenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 69197767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).