(1R,4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-5,7-dimethyl-2-oxabicyclo[4.1.0]heptan-4-ol

C24H29ClO4 — CID 144637136

IUPAC(1R,4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-5,7-dimethyl-2-oxabicyclo[4.1.0]heptan-4-ol
SMILESCCOc1ccc(Cc2cc(C3O[C@]4(CO)C(C)C4C(C)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C24H29ClO4/c1-4-28-19-8-5-16(6-9-19)11-18-12-17(7-10-20(18)25)23-22(27)14(2)21-15(3)24(21,13-26)29-23/h5-10,12,14-15,21-23,26-27H,4,11,13H2,1-3H3/t14?,15?,21?,22-,23?,24-/m1/s1
InChIKeyFMUSBOUURZZLQS-LCAHWINFSA-N
MW416.95 g/mol
LogP4.39
Rot. Bonds6

About (1R,4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-5,7-dimethyl-2-oxabicyclo[4.1.0]heptan-4-ol

(1R,4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-5,7-dimethyl-2-oxabicyclo[4.1.0]heptan-4-ol (PubChem CID 144637136) has the molecular formula C24H29ClO4 and a molecular weight of 416.95 g/mol. Its IUPAC name is (1R,4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-5,7-dimethyl-2-oxabicyclo[4.1.0]heptan-4-ol.

Molecular Properties

Compound Name(1R,4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-5,7-dimethyl-2-oxabicyclo[4.1.0]heptan-4-ol
PubChem CID144637136
Molecular FormulaC24H29ClO4
Molecular Weight416.95 g/mol
Exact Mass416.18
IUPAC Name(1R,4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-5,7-dimethyl-2-oxabicyclo[4.1.0]heptan-4-ol
SMILESCCOc1ccc(Cc2cc(C3O[C@]4(CO)C(C)C4C(C)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C24H29ClO4/c1-4-28-19-8-5-16(6-9-19)11-18-12-17(7-10-20(18)25)23-22(27)14(2)21-15(3)24(21,13-26)29-23/h5-10,12,14-15,21-23,26-27H,4,11,13H2,1-3H3/t14?,15?,21?,22-,23?,24-/m1/s1
InChIKeyFMUSBOUURZZLQS-LCAHWINFSA-N
XLogP4.39
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol
CID 52914480
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 67891757
(2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-10-methyl-1,8,12-trioxaspiro[5.7]tridecane-3,4,5-triol
CID 72709455
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-sulfanyloxane-3,4,5-triol
CID 89211455
(3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 134256527
(5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(dihydroxymethyl)-4-oxaspiro[2.5]octane-6,7,8-triol
CID 67074694
3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2,3-dihydroxypropyl)-2-oxabicyclo[4.2.0]octane-4,5-diol
CID 123548400
(3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-bis(hydroxymethyl)oxane-3,4-diol
CID 138538410
(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxy-2-methyloxane-3,4-diol
CID 67891754
(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxyoxane-3,4-diol
CID 71131221
(4R,5R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol
CID 163202917
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 124643535

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-5,7-dimethyl-2-oxabicyclo[4.1.0]heptan-4-ol?
The IUPAC name of (1R,4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-5,7-dimethyl-2-oxabicyclo[4.1.0]heptan-4-ol (CID 144637136) is (1R,4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-5,7-dimethyl-2-oxabicyclo[4.1.0]heptan-4-ol.
What is the SMILES notation for (1R,4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-5,7-dimethyl-2-oxabicyclo[4.1.0]heptan-4-ol?
The canonical SMILES for (1R,4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-5,7-dimethyl-2-oxabicyclo[4.1.0]heptan-4-ol is CCOc1ccc(Cc2cc(C3O[C@]4(CO)C(C)C4C(C)[C@H]3O)ccc2Cl)cc1.
What is the InChIKey of (1R,4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-5,7-dimethyl-2-oxabicyclo[4.1.0]heptan-4-ol?
The InChIKey is FMUSBOUURZZLQS-LCAHWINFSA-N. The full InChI is InChI=1S/C24H29ClO4/c1-4-28-19-8-5-16(6-9-19)11-18-12-17(7-10-20(18)25)23-22(27)14(2)21-15(3)24(21,13-26)29-23/h5-10,12,14-15,21-23,26-27H,4,11,13H2,1-3H3/t14?,15?,21?,22-,23?,24-/m1/s1.
What are the key properties of (1R,4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-5,7-dimethyl-2-oxabicyclo[4.1.0]heptan-4-ol?
(1R,4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-5,7-dimethyl-2-oxabicyclo[4.1.0]heptan-4-ol has a molecular weight of 416.95 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-5,7-dimethyl-2-oxabicyclo[4.1.0]heptan-4-ol is sourced from PubChem (CID 144637136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).