[(2S,6R)-2-[4-chloro-2-(2,3-dihydroxypropoxymethyl)-5-[(4-ethylphenyl)methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate

C27H33ClO6 — CID 91398697

IUPAC[(2S,6R)-2-[4-chloro-2-(2,3-dihydroxypropoxymethyl)-5-[(4-ethylphenyl)methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCCc1ccc(Cc2cc([C@@H]3CC=C[C@H](COC(C)=O)O3)c(COCC(O)CO)cc2Cl)cc1
InChIInChI=1S/C27H33ClO6/c1-3-19-7-9-20(10-8-19)11-21-12-25(22(13-26(21)28)15-32-16-23(31)14-29)27-6-4-5-24(34-27)17-33-18(2)30/h4-5,7-10,12-13,23-24,27,29,31H,3,6,11,14-17H2,1-2H3/t23?,24-,27+/m1/s1
InChIKeyZYVKZFUEDMMHHU-PSDCZXIKSA-N
MW489.01 g/mol
LogP4.31
Rot. Bonds11

About [(2S,6R)-2-[4-chloro-2-(2,3-dihydroxypropoxymethyl)-5-[(4-ethylphenyl)methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate

[(2S,6R)-2-[4-chloro-2-(2,3-dihydroxypropoxymethyl)-5-[(4-ethylphenyl)methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate (PubChem CID 91398697) has the molecular formula C27H33ClO6 and a molecular weight of 489.01 g/mol. Its IUPAC name is [(2S,6R)-2-[4-chloro-2-(2,3-dihydroxypropoxymethyl)-5-[(4-ethylphenyl)methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,6R)-2-[4-chloro-2-(2,3-dihydroxypropoxymethyl)-5-[(4-ethylphenyl)methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
PubChem CID91398697
Molecular FormulaC27H33ClO6
Molecular Weight489.01 g/mol
Exact Mass488.20
IUPAC Name[(2S,6R)-2-[4-chloro-2-(2,3-dihydroxypropoxymethyl)-5-[(4-ethylphenyl)methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCCc1ccc(Cc2cc([C@@H]3CC=C[C@H](COC(C)=O)O3)c(COCC(O)CO)cc2Cl)cc1
InChIInChI=1S/C27H33ClO6/c1-3-19-7-9-20(10-8-19)11-21-12-25(22(13-26(21)28)15-32-16-23(31)14-29)27-6-4-5-24(34-27)17-33-18(2)30/h4-5,7-10,12-13,23-24,27,29,31H,3,6,11,14-17H2,1-2H3/t23?,24-,27+/m1/s1
InChIKeyZYVKZFUEDMMHHU-PSDCZXIKSA-N
XLogP4.31
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.01
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,6R)-2-[3-[[4-(3-bromoprop-1-en-2-yl)phenyl]methyl]-4-chlorophenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 91224843
1-[[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methoxy]propan-2-ol
CID 59557722
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-[2-(2-hydroxyethoxy)ethyl]phenyl]oxan-2-yl]methyl acetate
CID 59557723
[(2S,6R)-2-[4-chloro-3-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 123718335
[2-[3-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]methyl]-4-chlorophenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 123416629
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-prop-2-enoxyethyl)phenyl]oxan-2-yl]methyl acetate
CID 68741434
[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]-dideuteriomethanol
CID 59235342
[(2S,6S)-2-[4-chloro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 123729634
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(4-ethylphenyl)methyl]-5-(methylamino)phenoxy]oxan-2-yl]methyl acetate
CID 68873275
(2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-enoxymethyl)phenyl]oxane
CID 89012348
[2-[4-[1-[(4-ethylbenzoyl)amino]ethyl]phenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 90937450
(2-bromo-3,6-dihydro-2H-pyran-6-yl)methyl acetate
CID 90889510

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-2-[4-chloro-2-(2,3-dihydroxypropoxymethyl)-5-[(4-ethylphenyl)methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The IUPAC name of [(2S,6R)-2-[4-chloro-2-(2,3-dihydroxypropoxymethyl)-5-[(4-ethylphenyl)methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate (CID 91398697) is [(2S,6R)-2-[4-chloro-2-(2,3-dihydroxypropoxymethyl)-5-[(4-ethylphenyl)methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate.
What is the SMILES notation for [(2S,6R)-2-[4-chloro-2-(2,3-dihydroxypropoxymethyl)-5-[(4-ethylphenyl)methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The canonical SMILES for [(2S,6R)-2-[4-chloro-2-(2,3-dihydroxypropoxymethyl)-5-[(4-ethylphenyl)methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate is CCc1ccc(Cc2cc([C@@H]3CC=C[C@H](COC(C)=O)O3)c(COCC(O)CO)cc2Cl)cc1.
What is the InChIKey of [(2S,6R)-2-[4-chloro-2-(2,3-dihydroxypropoxymethyl)-5-[(4-ethylphenyl)methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The InChIKey is ZYVKZFUEDMMHHU-PSDCZXIKSA-N. The full InChI is InChI=1S/C27H33ClO6/c1-3-19-7-9-20(10-8-19)11-21-12-25(22(13-26(21)28)15-32-16-23(31)14-29)27-6-4-5-24(34-27)17-33-18(2)30/h4-5,7-10,12-13,23-24,27,29,31H,3,6,11,14-17H2,1-2H3/t23?,24-,27+/m1/s1.
What are the key properties of [(2S,6R)-2-[4-chloro-2-(2,3-dihydroxypropoxymethyl)-5-[(4-ethylphenyl)methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
[(2S,6R)-2-[4-chloro-2-(2,3-dihydroxypropoxymethyl)-5-[(4-ethylphenyl)methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate has a molecular weight of 489.01 g/mol, XLogP of 4.31, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-2-[4-chloro-2-(2,3-dihydroxypropoxymethyl)-5-[(4-ethylphenyl)methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate is sourced from PubChem (CID 91398697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).