(1S,2S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol

C22H25ClO4 — CID 118458001

IUPAC(1S,2S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol
SMILESCCOc1ccc(Cc2cc([C@]34CC[C@H](O)[C@](C)(CO3)O4)ccc2Cl)cc1
InChIInChI=1S/C22H25ClO4/c1-3-25-18-7-4-15(5-8-18)12-16-13-17(6-9-19(16)23)22-11-10-20(24)21(2,27-22)14-26-22/h4-9,13,20,24H,3,10-12,14H2,1-2H3/t20-,21-,22+/m0/s1
InChIKeyWVEQQEMRXDUQSV-FDFHNCONSA-N
MW388.89 g/mol
LogP4.44
Rot. Bonds5

About (1S,2S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol

(1S,2S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol (PubChem CID 118458001) has the molecular formula C22H25ClO4 and a molecular weight of 388.89 g/mol. Its IUPAC name is (1S,2S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol.

Molecular Properties

Compound Name(1S,2S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol
PubChem CID118458001
Molecular FormulaC22H25ClO4
Molecular Weight388.89 g/mol
Exact Mass388.14
IUPAC Name(1S,2S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol
SMILESCCOc1ccc(Cc2cc([C@]34CC[C@H](O)[C@](C)(CO3)O4)ccc2Cl)cc1
InChIInChI=1S/C22H25ClO4/c1-3-25-18-7-4-15(5-8-18)12-16-13-17(6-9-19(16)23)22-11-10-20(24)21(2,27-22)14-26-22/h4-9,13,20,24H,3,10-12,14H2,1-2H3/t20-,21-,22+/m0/s1
InChIKeyWVEQQEMRXDUQSV-FDFHNCONSA-N
XLogP4.44
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.89
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2S,3R,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-ethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 144747096
(1S,3S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 118457969
(1R,3S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde
CID 130316148
6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-2,3,4,5-tetrol
CID 126752020
(1S,2R,4S,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-diol
CID 126639262
(1S,2R,4S,6S,9R)-9-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-phenyl-2-sulfanyl-3,5,10,12-tetraoxatricyclo[7.2.1.01,6]dodecan-7-ol
CID 145177282
(2S,3S,4R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 118377806
(1S,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methyl-8-oxabicyclo[3.2.1]octane
CID 126639441
(1S,2S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde;ethane
CID 144812951
1-[(1R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-trihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethyl propan-2-yl carbonate
CID 118377935
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methyloxane-3,4,5-triol
CID 67891768
(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 (1S,2S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The IUPAC name of (1S,2S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol (CID 118458001) is (1S,2S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol.
What is the SMILES notation for (1S,2S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The canonical SMILES for (1S,2S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol is CCOc1ccc(Cc2cc([C@]34CC[C@H](O)[C@](C)(CO3)O4)ccc2Cl)cc1.
What is the InChIKey of (1S,2S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The InChIKey is WVEQQEMRXDUQSV-FDFHNCONSA-N. The full InChI is InChI=1S/C22H25ClO4/c1-3-25-18-7-4-15(5-8-18)12-16-13-17(6-9-19(16)23)22-11-10-20(24)21(2,27-22)14-26-22/h4-9,13,20,24H,3,10-12,14H2,1-2H3/t20-,21-,22+/m0/s1.
What are the key properties of (1S,2S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol?
(1S,2S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol has a molecular weight of 388.89 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol is sourced from PubChem (CID 118458001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).