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

C23H27ClO2 — CID 126639441

IUPAC(1S,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methyl-8-oxabicyclo[3.2.1]octane
SMILESCCOc1ccc(Cc2cc([C@]34CCC[C@](C)(CC3)O4)ccc2Cl)cc1
InChIInChI=1S/C23H27ClO2/c1-3-25-20-8-5-17(6-9-20)15-18-16-19(7-10-21(18)24)23-12-4-11-22(2,26-23)13-14-23/h5-10,16H,3-4,11-15H2,1-2H3/t22-,23+/m1/s1
InChIKeyMTXUVSJJWIKJLZ-PKTZIBPZSA-N
MW370.92 g/mol
LogP6.28
Rot. Bonds5

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

(1S,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methyl-8-oxabicyclo[3.2.1]octane (PubChem CID 126639441) has the molecular formula C23H27ClO2 and a molecular weight of 370.92 g/mol. Its IUPAC name is (1S,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methyl-8-oxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methyl-8-oxabicyclo[3.2.1]octane
PubChem CID126639441
Molecular FormulaC23H27ClO2
Molecular Weight370.92 g/mol
Exact Mass370.17
IUPAC Name(1S,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methyl-8-oxabicyclo[3.2.1]octane
SMILESCCOc1ccc(Cc2cc([C@]34CCC[C@](C)(CC3)O4)ccc2Cl)cc1
InChIInChI=1S/C23H27ClO2/c1-3-25-20-8-5-17(6-9-20)15-18-16-19(7-10-21(18)24)23-12-4-11-22(2,26-23)13-14-23/h5-10,16H,3-4,11-15H2,1-2H3/t22-,23+/m1/s1
InChIKeyMTXUVSJJWIKJLZ-PKTZIBPZSA-N
XLogP6.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.92
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(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
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,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
[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-prop-2-enoxyoxan-2-yl]methanol
CID 126752223
(3R,4S,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6,6-bis(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 155645905
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methyloxane-3,4,5-triol
CID 67891768
3,4,5-tributoxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methyloxane
CID 118457822
(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
1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methanamine
CID 145366496

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methyl-8-oxabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methyl-8-oxabicyclo[3.2.1]octane (CID 126639441) is (1S,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methyl-8-oxabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methyl-8-oxabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methyl-8-oxabicyclo[3.2.1]octane is CCOc1ccc(Cc2cc([C@]34CCC[C@](C)(CC3)O4)ccc2Cl)cc1.
What is the InChIKey of (1S,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methyl-8-oxabicyclo[3.2.1]octane?
The InChIKey is MTXUVSJJWIKJLZ-PKTZIBPZSA-N. The full InChI is InChI=1S/C23H27ClO2/c1-3-25-20-8-5-17(6-9-20)15-18-16-19(7-10-21(18)24)23-12-4-11-22(2,26-23)13-14-23/h5-10,16H,3-4,11-15H2,1-2H3/t22-,23+/m1/s1.
What are the key properties of (1S,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methyl-8-oxabicyclo[3.2.1]octane?
(1S,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methyl-8-oxabicyclo[3.2.1]octane has a molecular weight of 370.92 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methyl-8-oxabicyclo[3.2.1]octane is sourced from PubChem (CID 126639441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).