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

C27H35ClO9 — CID 141258645

IUPAC[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(cyclohexylmethyl)phenyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](c2ccc(Cl)c(CC3CCCCC3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H35ClO9/c1-15(29)33-14-23-25(34-16(2)30)27(36-18(4)32)26(35-17(3)31)24(37-23)20-10-11-22(28)21(13-20)12-19-8-6-5-7-9-19/h10-11,13,19,23-27H,5-9,12,14H2,1-4H3/t23-,24+,25-,26+,27+/m1/s1
InChIKeyIQKNXGKFZUAZQZ-MMKSVXGCSA-N
MW539.02 g/mol
LogP4.26
Rot. Bonds8

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

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(cyclohexylmethyl)phenyl]oxan-2-yl]methyl acetate (PubChem CID 141258645) has the molecular formula C27H35ClO9 and a molecular weight of 539.02 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(cyclohexylmethyl)phenyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(cyclohexylmethyl)phenyl]oxan-2-yl]methyl acetate
PubChem CID141258645
Molecular FormulaC27H35ClO9
Molecular Weight539.02 g/mol
Exact Mass538.20
IUPAC Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(cyclohexylmethyl)phenyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](c2ccc(Cl)c(CC3CCCCC3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H35ClO9/c1-15(29)33-14-23-25(34-16(2)30)27(36-18(4)32)26(35-17(3)31)24(37-23)20-10-11-22(28)21(13-20)12-19-8-6-5-7-9-19/h10-11,13,19,23-27H,5-9,12,14H2,1-4H3/t23-,24+,25-,26+,27+/m1/s1
InChIKeyIQKNXGKFZUAZQZ-MMKSVXGCSA-N
XLogP4.26
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.02
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(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-[4-chloro-3-[(6-chloro-5-methylpyridazin-3-yl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 87411863
[(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,6S)-3,4,5-triacetyloxy-6-[3-[(4-acetylphenyl)methyl]-4-chlorophenyl]oxan-2-yl]methyl acetate
CID 59557758
[(2R,3R,5S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 143526182
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 10415783
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-hydroxy-3-[(4-propylcyclohexyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 159587293
[(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-[(2,3-difluoro-4-methylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 58017733
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-[1-(hydroxymethyl)cyclopropyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate
CID 71142732
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(2-methoxyiminoethyl)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate
CID 89442828

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(cyclohexylmethyl)phenyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(cyclohexylmethyl)phenyl]oxan-2-yl]methyl acetate (CID 141258645) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(cyclohexylmethyl)phenyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(cyclohexylmethyl)phenyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(cyclohexylmethyl)phenyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](c2ccc(Cl)c(CC3CCCCC3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(cyclohexylmethyl)phenyl]oxan-2-yl]methyl acetate?
The InChIKey is IQKNXGKFZUAZQZ-MMKSVXGCSA-N. The full InChI is InChI=1S/C27H35ClO9/c1-15(29)33-14-23-25(34-16(2)30)27(36-18(4)32)26(35-17(3)31)24(37-23)20-10-11-22(28)21(13-20)12-19-8-6-5-7-9-19/h10-11,13,19,23-27H,5-9,12,14H2,1-4H3/t23-,24+,25-,26+,27+/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(cyclohexylmethyl)phenyl]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(cyclohexylmethyl)phenyl]oxan-2-yl]methyl acetate has a molecular weight of 539.02 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-(cyclohexylmethyl)phenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 141258645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).