2-(3-benzyl-4-chloro-5,6-dimethylcyclohexa-1,5-dien-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol

C21H27ClO5 — CID 123929379

IUPAC2-(3-benzyl-4-chloro-5,6-dimethylcyclohexa-1,5-dien-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1=C(C)C(Cl)C(Cc2ccccc2)C=C1C1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C21H27ClO5/c1-11-12(2)17(22)14(8-13-6-4-3-5-7-13)9-15(11)21-20(26)19(25)18(24)16(10-23)27-21/h3-7,9,14,16-21,23-26H,8,10H2,1-2H3
InChIKeyVQXSUVKSIGCGRU-UHFFFAOYSA-N
MW394.90 g/mol
LogP1.57
Rot. Bonds4

About 2-(3-benzyl-4-chloro-5,6-dimethylcyclohexa-1,5-dien-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol

2-(3-benzyl-4-chloro-5,6-dimethylcyclohexa-1,5-dien-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 123929379) has the molecular formula C21H27ClO5 and a molecular weight of 394.90 g/mol. Its IUPAC name is 2-(3-benzyl-4-chloro-5,6-dimethylcyclohexa-1,5-dien-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(3-benzyl-4-chloro-5,6-dimethylcyclohexa-1,5-dien-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID123929379
Molecular FormulaC21H27ClO5
Molecular Weight394.90 g/mol
Exact Mass394.15
IUPAC Name2-(3-benzyl-4-chloro-5,6-dimethylcyclohexa-1,5-dien-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1=C(C)C(Cl)C(Cc2ccccc2)C=C1C1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C21H27ClO5/c1-11-12(2)17(22)14(8-13-6-4-3-5-7-13)9-15(11)21-20(26)19(25)18(24)16(10-23)27-21/h3-7,9,14,16-21,23-26H,8,10H2,1-2H3
InChIKeyVQXSUVKSIGCGRU-UHFFFAOYSA-N
XLogP1.57
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5S,6R)-2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10332525
2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol;methanol;pentan-2-one
CID 90877908
(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol
CID 134968723
1,1'-biphenyl;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 158276148
(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;naphthalene
CID 68554455
(2S,3R,4R,5S)-2-(4-chlorophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175028100
N-benzyl-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 10903008
azulen-2-ylmethanol;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 67648023
(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278
2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol
CID 123471125
(2S,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 102431247
(2S,3S,4S,5S,6S)-6-(hydroxymethyl)-3-phenylmethoxyoxane-2,4,5-triol
CID 91699471

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-4-chloro-5,6-dimethylcyclohexa-1,5-dien-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-(3-benzyl-4-chloro-5,6-dimethylcyclohexa-1,5-dien-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 123929379) is 2-(3-benzyl-4-chloro-5,6-dimethylcyclohexa-1,5-dien-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-(3-benzyl-4-chloro-5,6-dimethylcyclohexa-1,5-dien-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-(3-benzyl-4-chloro-5,6-dimethylcyclohexa-1,5-dien-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol is CC1=C(C)C(Cl)C(Cc2ccccc2)C=C1C1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-(3-benzyl-4-chloro-5,6-dimethylcyclohexa-1,5-dien-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is VQXSUVKSIGCGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClO5/c1-11-12(2)17(22)14(8-13-6-4-3-5-7-13)9-15(11)21-20(26)19(25)18(24)16(10-23)27-21/h3-7,9,14,16-21,23-26H,8,10H2,1-2H3.
What are the key properties of 2-(3-benzyl-4-chloro-5,6-dimethylcyclohexa-1,5-dien-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol?
2-(3-benzyl-4-chloro-5,6-dimethylcyclohexa-1,5-dien-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 394.90 g/mol, XLogP of 1.57, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-4-chloro-5,6-dimethylcyclohexa-1,5-dien-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 123929379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).