(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

C37H39ClO5 — CID 141431951

IUPAC(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
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@]4(OC)CC[C@@H]4[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)cc1
InChIInChI=1S/C37H39ClO5/c1-3-40-31-17-14-26(15-18-31)22-30-23-29(16-19-33(30)38)34-36(42-25-28-12-8-5-9-13-28)35(32-20-21-37(32,39-2)43-34)41-24-27-10-6-4-7-11-27/h4-19,23,32,34-36H,3,20-22,24-25H2,1-2H3/t32-,34+,35+,36+,37-/m1/s1
InChIKeyYFBXIOLVRHBDIF-VOLCAMQRSA-N
MW599.17 g/mol
LogP8.32
Rot. Bonds12

About (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

(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 (PubChem CID 141431951) has the molecular formula C37H39ClO5 and a molecular weight of 599.17 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID141431951
Molecular FormulaC37H39ClO5
Molecular Weight599.17 g/mol
Exact Mass598.25
IUPAC Name(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
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@]4(OC)CC[C@@H]4[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)cc1
InChIInChI=1S/C37H39ClO5/c1-3-40-31-17-14-26(15-18-31)22-30-23-29(16-19-33(30)38)34-36(42-25-28-12-8-5-9-13-28)35(32-20-21-37(32,39-2)43-34)41-24-27-10-6-4-7-11-27/h4-19,23,32,34-36H,3,20-22,24-25H2,1-2H3/t32-,34+,35+,36+,37-/m1/s1
InChIKeyYFBXIOLVRHBDIF-VOLCAMQRSA-N
XLogP8.32
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.17
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

[(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]-3,4,5-tris(phenylmethoxy)-1,8,12-trioxaspiro[5.7]tridecan-10-one
CID 123976746
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
(8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-7,8-bis(phenylmethoxy)-1,4-dioxaspiro[2.5]octane
CID 144747134
[(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
(3R,5R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 145093462
(2R,4R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one
CID 145042215
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
(5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol
CID 52914480
[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 123655223
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane
CID 123211953

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1ccc(Cc2cc([C@@H]3O[C@]4(OC)CC[C@@H]4[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)cc1.
What is the InChIKey of (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?
The InChIKey is YFBXIOLVRHBDIF-VOLCAMQRSA-N. The full InChI is InChI=1S/C37H39ClO5/c1-3-40-31-17-14-26(15-18-31)22-30-23-29(16-19-33(30)38)34-36(42-25-28-12-8-5-9-13-28)35(32-20-21-37(32,39-2)43-34)41-24-27-10-6-4-7-11-27/h4-19,23,32,34-36H,3,20-22,24-25H2,1-2H3/t32-,34+,35+,36+,37-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 599.17 g/mol, XLogP of 8.32, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 141431951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).