acetylene;(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxan-4-ol

C23H27ClO3 — CID 145480632

IUPACacetylene;(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxan-4-ol
SMILESC#C.CCOc1ccc(Cc2cc([C@H]3C[C@@H](O)C[C@@H](C)O3)ccc2Cl)cc1
InChIInChI=1S/C21H25ClO3.C2H2/c1-3-24-19-7-4-15(5-8-19)11-17-12-16(6-9-20(17)22)21-13-18(23)10-14(2)25-21;1-2/h4-9,12,14,18,21,23H,3,10-11,13H2,1-2H3;1-2H/t14-,18+,21-;/m1./s1
InChIKeyPUDVUSQAKUJCSA-RDSDLCAFSA-N
MW386.92 g/mol
LogP5.18
Rot. Bonds5

About acetylene;(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxan-4-ol

acetylene;(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxan-4-ol (PubChem CID 145480632) has the molecular formula C23H27ClO3 and a molecular weight of 386.92 g/mol. Its IUPAC name is acetylene;(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxan-4-ol.

Molecular Properties

Compound Nameacetylene;(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxan-4-ol
PubChem CID145480632
Molecular FormulaC23H27ClO3
Molecular Weight386.92 g/mol
Exact Mass386.16
IUPAC Nameacetylene;(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxan-4-ol
SMILESC#C.CCOc1ccc(Cc2cc([C@H]3C[C@@H](O)C[C@@H](C)O3)ccc2Cl)cc1
InChIInChI=1S/C21H25ClO3.C2H2/c1-3-24-19-7-4-15(5-8-19)11-17-12-16(6-9-20(17)22)21-13-18(23)10-14(2)25-21;1-2/h4-9,12,14,18,21,23H,3,10-11,13H2,1-2H3;1-2H/t14-,18+,21-;/m1./s1
InChIKeyPUDVUSQAKUJCSA-RDSDLCAFSA-N
XLogP5.18
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.92
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,6-dimethyloxane;ethane
CID 143602313
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727
(2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
CID 144726733
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol;ethane
CID 143959113
1-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]piperidin-4-ol
CID 143959171
(3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-bis(hydroxymethyl)oxane-3,4-diol
CID 138538410
(9aS)-7-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,5,5a,7,8,9,9a-octahydropyrano[3,2-e][1,4]dioxepin-9-ol
CID 144637106
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 67891757
[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 89087652
(3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 134256527
(2S,3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethoxyoxane-3,5-diol
CID 126735493
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-one
CID 145042042

Frequently Asked Questions

What is the IUPAC name of acetylene;(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxan-4-ol?
The IUPAC name of acetylene;(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxan-4-ol (CID 145480632) is acetylene;(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxan-4-ol.
What is the SMILES notation for acetylene;(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxan-4-ol?
The canonical SMILES for acetylene;(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxan-4-ol is C#C.CCOc1ccc(Cc2cc([C@H]3C[C@@H](O)C[C@@H](C)O3)ccc2Cl)cc1.
What is the InChIKey of acetylene;(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxan-4-ol?
The InChIKey is PUDVUSQAKUJCSA-RDSDLCAFSA-N. The full InChI is InChI=1S/C21H25ClO3.C2H2/c1-3-24-19-7-4-15(5-8-19)11-17-12-16(6-9-20(17)22)21-13-18(23)10-14(2)25-21;1-2/h4-9,12,14,18,21,23H,3,10-11,13H2,1-2H3;1-2H/t14-,18+,21-;/m1./s1.
What are the key properties of acetylene;(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxan-4-ol?
acetylene;(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxan-4-ol has a molecular weight of 386.92 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxan-4-ol is sourced from PubChem (CID 145480632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).