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

C22H25ClO5 — CID 118457969

IUPAC(1S,3S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCCOc1ccc(Cc2cc([C@]34C[C@@H](O)C[C@](CO)(CO3)O4)ccc2Cl)cc1
InChIInChI=1S/C22H25ClO5/c1-2-26-19-6-3-15(4-7-19)9-16-10-17(5-8-20(16)23)22-12-18(25)11-21(13-24,28-22)14-27-22/h3-8,10,18,24-25H,2,9,11-14H2,1H3/t18-,21-,22+/m0/s1
InChIKeyRAFUMAUTCPNJOO-YUXAGFNASA-N
MW404.89 g/mol
LogP3.41
Rot. Bonds6

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

(1S,3S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 118457969) has the molecular formula C22H25ClO5 and a molecular weight of 404.89 g/mol. Its IUPAC name is (1S,3S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,3S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID118457969
Molecular FormulaC22H25ClO5
Molecular Weight404.89 g/mol
Exact Mass404.14
IUPAC Name(1S,3S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCCOc1ccc(Cc2cc([C@]34C[C@@H](O)C[C@](CO)(CO3)O4)ccc2Cl)cc1
InChIInChI=1S/C22H25ClO5/c1-2-26-19-6-3-15(4-7-19)9-16-10-17(5-8-20(16)23)22-12-18(25)11-21(13-24,28-22)14-27-22/h3-8,10,18,24-25H,2,9,11-14H2,1H3/t18-,21-,22+/m0/s1
InChIKeyRAFUMAUTCPNJOO-YUXAGFNASA-N
XLogP3.41
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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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
(1R,3S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde
CID 130316148
(1S,2S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 118458001
(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
(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
(4S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,4-diol
CID 145272175
(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
(3R,4S,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6,6-bis(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 155645905
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol
CID 123355287
5-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-3,4-diol
CID 91553476
(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
6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-2,3,4,5-tetrol
CID 126752020

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,3S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 118457969) is (1S,3S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,3S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,3S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol is CCOc1ccc(Cc2cc([C@]34C[C@@H](O)C[C@](CO)(CO3)O4)ccc2Cl)cc1.
What is the InChIKey of (1S,3S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is RAFUMAUTCPNJOO-YUXAGFNASA-N. The full InChI is InChI=1S/C22H25ClO5/c1-2-26-19-6-3-15(4-7-19)9-16-10-17(5-8-20(16)23)22-12-18(25)11-21(13-24,28-22)14-27-22/h3-8,10,18,24-25H,2,9,11-14H2,1H3/t18-,21-,22+/m0/s1.
What are the key properties of (1S,3S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
(1S,3S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 404.89 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 118457969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).