[(2S,6R)-2-[4-chloro-3-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate

C29H35ClO4 — CID 123718335

IUPAC[(2S,6R)-2-[4-chloro-3-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C=CC[C@@H](c2ccc(Cl)c(Cc3ccc(OCC4(C)CCCCC4)cc3)c2)O1
InChIInChI=1S/C29H35ClO4/c1-21(31)32-19-26-7-6-8-28(34-26)23-11-14-27(30)24(18-23)17-22-9-12-25(13-10-22)33-20-29(2)15-4-3-5-16-29/h6-7,9-14,18,26,28H,3-5,8,15-17,19-20H2,1-2H3/t26-,28+/m1/s1
InChIKeyRZYGJIHNUQCYIP-IAPPQJPRSA-N
MW483.05 g/mol
LogP7.23
Rot. Bonds8

About [(2S,6R)-2-[4-chloro-3-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate

[(2S,6R)-2-[4-chloro-3-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate (PubChem CID 123718335) has the molecular formula C29H35ClO4 and a molecular weight of 483.05 g/mol. Its IUPAC name is [(2S,6R)-2-[4-chloro-3-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,6R)-2-[4-chloro-3-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
PubChem CID123718335
Molecular FormulaC29H35ClO4
Molecular Weight483.05 g/mol
Exact Mass482.22
IUPAC Name[(2S,6R)-2-[4-chloro-3-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C=CC[C@@H](c2ccc(Cl)c(Cc3ccc(OCC4(C)CCCCC4)cc3)c2)O1
InChIInChI=1S/C29H35ClO4/c1-21(31)32-19-26-7-6-8-28(34-26)23-11-14-27(30)24(18-23)17-22-9-12-25(13-10-22)33-20-29(2)15-4-3-5-16-29/h6-7,9-14,18,26,28H,3-5,8,15-17,19-20H2,1-2H3/t26-,28+/m1/s1
InChIKeyRZYGJIHNUQCYIP-IAPPQJPRSA-N
XLogP7.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.05
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]methyl]-4-chlorophenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 123416629
[(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
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-[(1-ethylcyclobutyl)methoxy]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate
CID 66582812
[(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
1-[4-[[5-[4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]-2-chlorophenyl]methyl]phenoxy]cyclopentane-1-carboxylic acid
CID 143419842
[(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-[(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 10415783
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[3-[(4-acetyloxyphenyl)methyl]-4-chlorophenyl]oxan-2-yl]methyl acetate
CID 58789970
[(2R,3R,5S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 143526182
(2R,4R,6S)-2-[4-chloro-3-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 131968370
[(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
[(2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4-dimethyloxan-2-yl]methyl acetate
CID 58340775

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-2-[4-chloro-3-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The IUPAC name of [(2S,6R)-2-[4-chloro-3-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate (CID 123718335) is [(2S,6R)-2-[4-chloro-3-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate.
What is the SMILES notation for [(2S,6R)-2-[4-chloro-3-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The canonical SMILES for [(2S,6R)-2-[4-chloro-3-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate is CC(=O)OC[C@H]1C=CC[C@@H](c2ccc(Cl)c(Cc3ccc(OCC4(C)CCCCC4)cc3)c2)O1.
What is the InChIKey of [(2S,6R)-2-[4-chloro-3-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The InChIKey is RZYGJIHNUQCYIP-IAPPQJPRSA-N. The full InChI is InChI=1S/C29H35ClO4/c1-21(31)32-19-26-7-6-8-28(34-26)23-11-14-27(30)24(18-23)17-22-9-12-25(13-10-22)33-20-29(2)15-4-3-5-16-29/h6-7,9-14,18,26,28H,3-5,8,15-17,19-20H2,1-2H3/t26-,28+/m1/s1.
What are the key properties of [(2S,6R)-2-[4-chloro-3-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
[(2S,6R)-2-[4-chloro-3-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate has a molecular weight of 483.05 g/mol, XLogP of 7.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-2-[4-chloro-3-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]phenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate is sourced from PubChem (CID 123718335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).