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

C23H27ClO6 — CID 144747096

IUPAC(1S,2S,3R,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-ethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESCCOc1ccc(Cc2cc([C@]34C[C@@H](O)[C@H](O)[C@](OCC)(CO3)O4)ccc2Cl)cc1
InChIInChI=1S/C23H27ClO6/c1-3-27-18-8-5-15(6-9-18)11-16-12-17(7-10-19(16)24)22-13-20(25)21(26)23(30-22,14-29-22)28-4-2/h5-10,12,20-21,25-26H,3-4,11,13-14H2,1-2H3/t20-,21+,22-,23+/m1/s1
InChIKeyFEJKPBBXMRPBLI-ACESQOTJSA-N
MW434.92 g/mol
LogP3.39
Rot. Bonds7

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

(1S,2S,3R,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-ethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 144747096) has the molecular formula C23H27ClO6 and a molecular weight of 434.92 g/mol. Its IUPAC name is (1S,2S,3R,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-ethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

Molecular Properties

Compound Name(1S,2S,3R,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-ethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID144747096
Molecular FormulaC23H27ClO6
Molecular Weight434.92 g/mol
Exact Mass434.15
IUPAC Name(1S,2S,3R,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-ethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESCCOc1ccc(Cc2cc([C@]34C[C@@H](O)[C@H](O)[C@](OCC)(CO3)O4)ccc2Cl)cc1
InChIInChI=1S/C23H27ClO6/c1-3-27-18-8-5-15(6-9-18)11-16-12-17(7-10-19(16)24)22-13-20(25)21(26)23(30-22,14-29-22)28-4-2/h5-10,12,20-21,25-26H,3-4,11,13-14H2,1-2H3/t20-,21+,22-,23+/m1/s1
InChIKeyFEJKPBBXMRPBLI-ACESQOTJSA-N
XLogP3.39
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,2S,3R,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-ethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol with MolForge

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Related Compounds

(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
(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
(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
(1S,2S,3R,5R)-5-[4-chloro-3-[[4-[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 129162826
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-ethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The IUPAC name of (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) is (1S,2S,3R,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-ethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.
What is the SMILES notation for (1S,2S,3R,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-ethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The canonical SMILES for (1S,2S,3R,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-ethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is CCOc1ccc(Cc2cc([C@]34C[C@@H](O)[C@H](O)[C@](OCC)(CO3)O4)ccc2Cl)cc1.
What is the InChIKey of (1S,2S,3R,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-ethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is FEJKPBBXMRPBLI-ACESQOTJSA-N. The full InChI is InChI=1S/C23H27ClO6/c1-3-27-18-8-5-15(6-9-18)11-16-12-17(7-10-19(16)24)22-13-20(25)21(26)23(30-22,14-29-22)28-4-2/h5-10,12,20-21,25-26H,3-4,11,13-14H2,1-2H3/t20-,21+,22-,23+/m1/s1.
What are the key properties of (1S,2S,3R,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-ethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
(1S,2S,3R,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-ethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 434.92 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-ethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 144747096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).