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

C30H40O12 — CID 69199166

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[(4,4-dimethoxycyclohexylidene)methyl]phenyl]-6-methoxyoxan-2-yl]methyl acetate
SMILESCOC1(OC)CCC(=Cc2cccc([C@]3(OC)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c2)CC1
InChIInChI=1S/C30H40O12/c1-18(31)38-17-25-26(39-19(2)32)27(40-20(3)33)28(41-21(4)34)30(37-7,42-25)24-10-8-9-23(16-24)15-22-11-13-29(35-5,36-6)14-12-22/h8-10,15-16,25-28H,11-14,17H2,1-7H3/t25-,26-,27+,28-,30+/m1/s1
InChIKeyRRQANJYXUMTIOP-IXMSMLDRSA-N
MW592.64 g/mol
LogP3.19
Rot. Bonds10

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[(4,4-dimethoxycyclohexylidene)methyl]phenyl]-6-methoxyoxan-2-yl]methyl acetate (PubChem CID 69199166) has the molecular formula C30H40O12 and a molecular weight of 592.64 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[(4,4-dimethoxycyclohexylidene)methyl]phenyl]-6-methoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[(4,4-dimethoxycyclohexylidene)methyl]phenyl]-6-methoxyoxan-2-yl]methyl acetate
PubChem CID69199166
Molecular FormulaC30H40O12
Molecular Weight592.64 g/mol
Exact Mass592.25
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[(4,4-dimethoxycyclohexylidene)methyl]phenyl]-6-methoxyoxan-2-yl]methyl acetate
SMILESCOC1(OC)CCC(=Cc2cccc([C@]3(OC)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c2)CC1
InChIInChI=1S/C30H40O12/c1-18(31)38-17-25-26(39-19(2)32)27(40-20(3)33)28(41-21(4)34)30(37-7,42-25)24-10-8-9-23(16-24)15-22-11-13-29(35-5,36-6)14-12-22/h8-10,15-16,25-28H,11-14,17H2,1-7H3/t25-,26-,27+,28-,30+/m1/s1
InChIKeyRRQANJYXUMTIOP-IXMSMLDRSA-N
XLogP3.19
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.64
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[(4,4-dimethoxycyclohexylidene)methyl]phenyl]-6-methoxyoxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3,4,5-triacetyloxy-6-[4-chloro-3-(phenoxymethyl)phenyl]-6-methoxyoxan-2-yl]methyl acetate
CID 71117768
CID 143282373
CID 143282373
[(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
[(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-hydroxy-6-[2-[(4-methoxycyclohexylidene)methyl]phenyl]oxan-2-yl]methyl acetate
CID 69197767
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-amino-6-hydroxyoxan-2-yl]methyl acetate
CID 70565465
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-carbamoyl-6-methoxyoxan-2-yl]methyl acetate
CID 101466757
[(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,6S)-3,4,5-triacetyloxy-6-hydroxy-6-hydroxysulfanyloxan-2-yl]methyl acetate
CID 90799321
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-bromo-3-(phenoxymethyl)phenyl]-6-hydroxyoxan-2-yl]methyl acetate
CID 67131622

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[(4,4-dimethoxycyclohexylidene)methyl]phenyl]-6-methoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[(4,4-dimethoxycyclohexylidene)methyl]phenyl]-6-methoxyoxan-2-yl]methyl acetate (CID 69199166) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[(4,4-dimethoxycyclohexylidene)methyl]phenyl]-6-methoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[(4,4-dimethoxycyclohexylidene)methyl]phenyl]-6-methoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[(4,4-dimethoxycyclohexylidene)methyl]phenyl]-6-methoxyoxan-2-yl]methyl acetate is COC1(OC)CCC(=Cc2cccc([C@]3(OC)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c2)CC1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[(4,4-dimethoxycyclohexylidene)methyl]phenyl]-6-methoxyoxan-2-yl]methyl acetate?
The InChIKey is RRQANJYXUMTIOP-IXMSMLDRSA-N. The full InChI is InChI=1S/C30H40O12/c1-18(31)38-17-25-26(39-19(2)32)27(40-20(3)33)28(41-21(4)34)30(37-7,42-25)24-10-8-9-23(16-24)15-22-11-13-29(35-5,36-6)14-12-22/h8-10,15-16,25-28H,11-14,17H2,1-7H3/t25-,26-,27+,28-,30+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[(4,4-dimethoxycyclohexylidene)methyl]phenyl]-6-methoxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[(4,4-dimethoxycyclohexylidene)methyl]phenyl]-6-methoxyoxan-2-yl]methyl acetate has a molecular weight of 592.64 g/mol, XLogP of 3.19, 10 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-[3-[(4,4-dimethoxycyclohexylidene)methyl]phenyl]-6-methoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 69199166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).