1-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3-methyl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol

C20H21ClO5 — CID 163727935

IUPAC1-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3-methyl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
SMILESCOc1ccc(Cc2cc(C34OC(C)C(O)C(O)C3O4)ccc2Cl)cc1
InChIInChI=1S/C20H21ClO5/c1-11-17(22)18(23)19-20(25-11,26-19)14-5-8-16(21)13(10-14)9-12-3-6-15(24-2)7-4-12/h3-8,10-11,17-19,22-23H,9H2,1-2H3
InChIKeyKXECMSGBHUHGHJ-UHFFFAOYSA-N
MW376.84 g/mol
LogP2.63
Rot. Bonds4

About 1-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3-methyl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol

1-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3-methyl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol (PubChem CID 163727935) has the molecular formula C20H21ClO5 and a molecular weight of 376.84 g/mol. Its IUPAC name is 1-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3-methyl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol.

Molecular Properties

Compound Name1-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3-methyl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
PubChem CID163727935
Molecular FormulaC20H21ClO5
Molecular Weight376.84 g/mol
Exact Mass376.11
IUPAC Name1-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3-methyl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
SMILESCOc1ccc(Cc2cc(C34OC(C)C(O)C(O)C3O4)ccc2Cl)cc1
InChIInChI=1S/C20H21ClO5/c1-11-17(22)18(23)19-20(25-11,26-19)14-5-8-16(21)13(10-14)9-12-3-6-15(24-2)7-4-12/h3-8,10-11,17-19,22-23H,9H2,1-2H3
InChIKeyKXECMSGBHUHGHJ-UHFFFAOYSA-N
XLogP2.63
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methyloxane-3,4,5-triol
CID 67891768
6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-2,3,4,5-tetrol
CID 126752020
(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-2,3,4-triol
CID 141478730
(3S,3'R,4'S,5'S,6'R)-5-[(4-methoxyphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 135360468
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 126963547
(1R,2S,3S,4R)-5-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 163202753
(3R,4S,5S,6R)-2-[4-chloro-3-[[4-[[(1R,5S)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 134331209
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-prop-2-enoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 86729319
(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxy-2-methyloxane-3,4-diol
CID 67891754
7-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-8-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-5-carboxylic acid
CID 69225968
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-cyclobutyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 24952984
(3R,4S,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6,6-bis(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 155645905

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3-methyl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol?
The IUPAC name of 1-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3-methyl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol (CID 163727935) is 1-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3-methyl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol.
What is the SMILES notation for 1-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3-methyl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol?
The canonical SMILES for 1-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3-methyl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol is COc1ccc(Cc2cc(C34OC(C)C(O)C(O)C3O4)ccc2Cl)cc1.
What is the InChIKey of 1-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3-methyl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol?
The InChIKey is KXECMSGBHUHGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClO5/c1-11-17(22)18(23)19-20(25-11,26-19)14-5-8-16(21)13(10-14)9-12-3-6-15(24-2)7-4-12/h3-8,10-11,17-19,22-23H,9H2,1-2H3.
What are the key properties of 1-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3-methyl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol?
1-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3-methyl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol has a molecular weight of 376.84 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3-methyl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol is sourced from PubChem (CID 163727935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).