(1S,2R,4S,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-diol

C23H27ClO5 — CID 126639262

IUPAC(1S,2R,4S,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-diol
SMILESCCOc1ccc(Cc2cc([C@]34CC[C@](CO)(O3)[C@@H](O)C[C@H]4O)ccc2Cl)cc1
InChIInChI=1S/C23H27ClO5/c1-2-28-18-6-3-15(4-7-18)11-16-12-17(5-8-19(16)24)23-10-9-22(14-25,29-23)20(26)13-21(23)27/h3-8,12,20-21,25-27H,2,9-11,13-14H2,1H3/t20-,21+,22+,23-/m0/s1
InChIKeyIZYRYCBROCZNHT-AFXVXQJMSA-N
MW418.92 g/mol
LogP3.19
Rot. Bonds6

About (1S,2R,4S,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-diol

(1S,2R,4S,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-diol (PubChem CID 126639262) has the molecular formula C23H27ClO5 and a molecular weight of 418.92 g/mol. Its IUPAC name is (1S,2R,4S,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-diol.

Molecular Properties

Compound Name(1S,2R,4S,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-diol
PubChem CID126639262
Molecular FormulaC23H27ClO5
Molecular Weight418.92 g/mol
Exact Mass418.15
IUPAC Name(1S,2R,4S,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-diol
SMILESCCOc1ccc(Cc2cc([C@]34CC[C@](CO)(O3)[C@@H](O)C[C@H]4O)ccc2Cl)cc1
InChIInChI=1S/C23H27ClO5/c1-2-28-18-6-3-15(4-7-18)11-16-12-17(5-8-19(16)24)23-10-9-22(14-25,29-23)20(26)13-21(23)27/h3-8,12,20-21,25-27H,2,9-11,13-14H2,1H3/t20-,21+,22+,23-/m0/s1
InChIKeyIZYRYCBROCZNHT-AFXVXQJMSA-N
XLogP3.19
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,2R,4S,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-diol with MolForge

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Related Compounds

(3R,4S,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6,6-bis(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 155645905
(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,3S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 118457969
(3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-bis(hydroxymethyl)oxane-3,4-diol
CID 138538410
(4S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,4-diol
CID 145272175
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol
CID 123355287
6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-2,3,4,5-tetrol
CID 126752020
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 126963547
(1S,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methyl-8-oxabicyclo[3.2.1]octane
CID 126639441
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methyloxane-3,4,5-triol
CID 67891768
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-diol?
The IUPAC name of (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) is (1S,2R,4S,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-diol.
What is the SMILES notation for (1S,2R,4S,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-diol?
The canonical SMILES for (1S,2R,4S,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-diol is CCOc1ccc(Cc2cc([C@]34CC[C@](CO)(O3)[C@@H](O)C[C@H]4O)ccc2Cl)cc1.
What is the InChIKey of (1S,2R,4S,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-diol?
The InChIKey is IZYRYCBROCZNHT-AFXVXQJMSA-N. The full InChI is InChI=1S/C23H27ClO5/c1-2-28-18-6-3-15(4-7-18)11-16-12-17(5-8-19(16)24)23-10-9-22(14-25,29-23)20(26)13-21(23)27/h3-8,12,20-21,25-27H,2,9-11,13-14H2,1H3/t20-,21+,22+,23-/m0/s1.
What are the key properties of (1S,2R,4S,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-diol?
(1S,2R,4S,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-diol has a molecular weight of 418.92 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-diol is sourced from PubChem (CID 126639262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).