(3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methylidene-3,4-bis(phenylmethoxy)oxane

C35H35ClO4 — CID 144747197

IUPAC(3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methylidene-3,4-bis(phenylmethoxy)oxane
SMILESC=C1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCC)cc3)c2)CC(OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C35H35ClO4/c1-3-37-31-17-14-26(15-18-31)20-30-21-29(16-19-32(30)36)33-22-34(38-23-27-10-6-4-7-11-27)35(25(2)40-33)39-24-28-12-8-5-9-13-28/h4-19,21,33-35H,2-3,20,22-24H2,1H3/t33-,34?,35-/m1/s1
InChIKeyJCZTVVAEYHEQBA-IPKNUBLFSA-N
MW555.11 g/mol
LogP8.48
Rot. Bonds11

About (3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methylidene-3,4-bis(phenylmethoxy)oxane

(3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methylidene-3,4-bis(phenylmethoxy)oxane (PubChem CID 144747197) has the molecular formula C35H35ClO4 and a molecular weight of 555.11 g/mol. Its IUPAC name is (3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methylidene-3,4-bis(phenylmethoxy)oxane.

Molecular Properties

Compound Name(3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methylidene-3,4-bis(phenylmethoxy)oxane
PubChem CID144747197
Molecular FormulaC35H35ClO4
Molecular Weight555.11 g/mol
Exact Mass554.22
IUPAC Name(3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methylidene-3,4-bis(phenylmethoxy)oxane
SMILESC=C1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCC)cc3)c2)CC(OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C35H35ClO4/c1-3-37-31-17-14-26(15-18-31)20-30-21-29(16-19-32(30)36)33-22-34(38-23-27-10-6-4-7-11-27)35(25(2)40-33)39-24-28-12-8-5-9-13-28/h4-19,21,33-35H,2-3,20,22-24H2,1H3/t33-,34?,35-/m1/s1
InChIKeyJCZTVVAEYHEQBA-IPKNUBLFSA-N
XLogP8.48
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.11
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-7,8-bis(phenylmethoxy)-1,4-dioxaspiro[2.5]octane
CID 144747134
3-[3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-phenylmethoxy-2-oxabicyclo[4.2.0]octan-1-yl]propane-1,2-diol;ethane
CID 144637098
[(2S,3R,4S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-6-yl]methanol
CID 141431949
(2R,4R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one
CID 145042215
[(3S,4R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 52914724
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane
CID 123211953
2-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-5-methyl-3,4-bis(phenylmethoxy)oxolane
CID 130316170
(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,6-dimethyloxane;ethane
CID 143602313
acetonitrile;(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.2.0]octane
CID 144637105
(2R,3R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
CID 145042222
(1R,3S,4R,5S,6R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methoxy-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.2.0]octane
CID 141431951
(3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-bis(hydroxymethyl)oxane-3,4-diol
CID 138538410

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methylidene-3,4-bis(phenylmethoxy)oxane?
The IUPAC name of (3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methylidene-3,4-bis(phenylmethoxy)oxane (CID 144747197) is (3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methylidene-3,4-bis(phenylmethoxy)oxane.
What is the SMILES notation for (3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methylidene-3,4-bis(phenylmethoxy)oxane?
The canonical SMILES for (3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methylidene-3,4-bis(phenylmethoxy)oxane is C=C1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCC)cc3)c2)CC(OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methylidene-3,4-bis(phenylmethoxy)oxane?
The InChIKey is JCZTVVAEYHEQBA-IPKNUBLFSA-N. The full InChI is InChI=1S/C35H35ClO4/c1-3-37-31-17-14-26(15-18-31)20-30-21-29(16-19-32(30)36)33-22-34(38-23-27-10-6-4-7-11-27)35(25(2)40-33)39-24-28-12-8-5-9-13-28/h4-19,21,33-35H,2-3,20,22-24H2,1H3/t33-,34?,35-/m1/s1.
What are the key properties of (3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methylidene-3,4-bis(phenylmethoxy)oxane?
(3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methylidene-3,4-bis(phenylmethoxy)oxane has a molecular weight of 555.11 g/mol, XLogP of 8.48, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methylidene-3,4-bis(phenylmethoxy)oxane is sourced from PubChem (CID 144747197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).