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

C30H42O10 — CID 159587293

IUPAC[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-hydroxy-3-[(4-propylcyclohexyl)methyl]phenyl]oxan-2-yl]methyl acetate
SMILESCCCC1CCC(Cc2cc([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc2O)CC1
InChIInChI=1S/C30H42O10/c1-6-7-21-8-10-22(11-9-21)14-24-15-23(12-13-25(24)35)27-29(38-19(4)33)30(39-20(5)34)28(37-18(3)32)26(40-27)16-36-17(2)31/h12-13,15,21-22,26-30,35H,6-11,14,16H2,1-5H3/t21?,22?,26-,27+,28-,29+,30+/m1/s1
InChIKeyMJTZADSYNWGCCM-KLCFKPMXSA-N
MW562.66 g/mol
LogP4.34
Rot. Bonds10

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

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-hydroxy-3-[(4-propylcyclohexyl)methyl]phenyl]oxan-2-yl]methyl acetate (PubChem CID 159587293) has the molecular formula C30H42O10 and a molecular weight of 562.66 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-hydroxy-3-[(4-propylcyclohexyl)methyl]phenyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-hydroxy-3-[(4-propylcyclohexyl)methyl]phenyl]oxan-2-yl]methyl acetate
PubChem CID159587293
Molecular FormulaC30H42O10
Molecular Weight562.66 g/mol
Exact Mass562.28
IUPAC Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-hydroxy-3-[(4-propylcyclohexyl)methyl]phenyl]oxan-2-yl]methyl acetate
SMILESCCCC1CCC(Cc2cc([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc2O)CC1
InChIInChI=1S/C30H42O10/c1-6-7-21-8-10-22(11-9-21)14-24-15-23(12-13-25(24)35)27-29(38-19(4)33)30(39-20(5)34)28(37-18(3)32)26(40-27)16-36-17(2)31/h12-13,15,21-22,26-30,35H,6-11,14,16H2,1-5H3/t21?,22?,26-,27+,28-,29+,30+/m1/s1
InChIKeyMJTZADSYNWGCCM-KLCFKPMXSA-N
XLogP4.34
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.66
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(cyclohexylmethyl)phenyl]oxan-2-yl]methyl acetate
CID 141258645
[(6S)-3,4,5-triacetyloxy-6-[3-(bromomethyl)-4-chlorophenyl]oxan-2-yl]methyl acetate
CID 89287788
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[3-(bromomethyl)-4-chlorophenyl]oxan-2-yl]methyl acetate
CID 131968328
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[(4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 118356848
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(6-chloro-5-methylpyridazin-3-yl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 87411863
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 10415783
4-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzenediazonium
CID 101272024
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[(4-acetylphenyl)methyl]-4-chlorophenyl]oxan-2-yl]methyl acetate
CID 59557758
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[3-[(4-acetyloxyphenyl)methyl]-4-chlorophenyl]oxan-2-yl]methyl acetate
CID 58789970
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate
CID 154026413
[(2R,3R,5S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 143526182

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-hydroxy-3-[(4-propylcyclohexyl)methyl]phenyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-hydroxy-3-[(4-propylcyclohexyl)methyl]phenyl]oxan-2-yl]methyl acetate (CID 159587293) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-hydroxy-3-[(4-propylcyclohexyl)methyl]phenyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-hydroxy-3-[(4-propylcyclohexyl)methyl]phenyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-hydroxy-3-[(4-propylcyclohexyl)methyl]phenyl]oxan-2-yl]methyl acetate is CCCC1CCC(Cc2cc([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc2O)CC1.
What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-hydroxy-3-[(4-propylcyclohexyl)methyl]phenyl]oxan-2-yl]methyl acetate?
The InChIKey is MJTZADSYNWGCCM-KLCFKPMXSA-N. The full InChI is InChI=1S/C30H42O10/c1-6-7-21-8-10-22(11-9-21)14-24-15-23(12-13-25(24)35)27-29(38-19(4)33)30(39-20(5)34)28(37-18(3)32)26(40-27)16-36-17(2)31/h12-13,15,21-22,26-30,35H,6-11,14,16H2,1-5H3/t21?,22?,26-,27+,28-,29+,30+/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-hydroxy-3-[(4-propylcyclohexyl)methyl]phenyl]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-hydroxy-3-[(4-propylcyclohexyl)methyl]phenyl]oxan-2-yl]methyl acetate has a molecular weight of 562.66 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-hydroxy-3-[(4-propylcyclohexyl)methyl]phenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 159587293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).