(3R,5R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane

C44H47ClO6 — CID 145093462

IUPAC(3R,5R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane
SMILESCCOc1ccc(Cc2cc(C3(OC)OC(CC)[C@@H](OCc4ccccc4)C(OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)cc1
InChIInChI=1S/C44H47ClO6/c1-4-40-41(48-29-33-15-9-6-10-16-33)42(49-30-34-17-11-7-12-18-34)43(50-31-35-19-13-8-14-20-35)44(46-3,51-40)37-23-26-39(45)36(28-37)27-32-21-24-38(25-22-32)47-5-2/h6-26,28,40-43H,4-5,27,29-31H2,1-3H3/t40?,41-,42?,43-,44?/m1/s1
InChIKeySHJXSJFIEXCMBT-VRHUTSJXSA-N
MW707.31 g/mol
LogP9.69
Rot. Bonds16

About (3R,5R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane

(3R,5R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane (PubChem CID 145093462) has the molecular formula C44H47ClO6 and a molecular weight of 707.31 g/mol. Its IUPAC name is (3R,5R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane.

Molecular Properties

Compound Name(3R,5R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane
PubChem CID145093462
Molecular FormulaC44H47ClO6
Molecular Weight707.31 g/mol
Exact Mass706.31
IUPAC Name(3R,5R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane
SMILESCCOc1ccc(Cc2cc(C3(OC)OC(CC)[C@@H](OCc4ccccc4)C(OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)cc1
InChIInChI=1S/C44H47ClO6/c1-4-40-41(48-29-33-15-9-6-10-16-33)42(49-30-34-17-11-7-12-18-34)43(50-31-35-19-13-8-14-20-35)44(46-3,51-40)37-23-26-39(45)36(28-37)27-32-21-24-38(25-22-32)47-5-2/h6-26,28,40-43H,4-5,27,29-31H2,1-3H3/t40?,41-,42?,43-,44?/m1/s1
InChIKeySHJXSJFIEXCMBT-VRHUTSJXSA-N
XLogP9.69
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.31
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane?
The IUPAC name of (3R,5R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane (CID 145093462) is (3R,5R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane.
What is the SMILES notation for (3R,5R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane?
The canonical SMILES for (3R,5R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane is CCOc1ccc(Cc2cc(C3(OC)OC(CC)[C@@H](OCc4ccccc4)C(OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)cc1.
What is the InChIKey of (3R,5R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane?
The InChIKey is SHJXSJFIEXCMBT-VRHUTSJXSA-N. The full InChI is InChI=1S/C44H47ClO6/c1-4-40-41(48-29-33-15-9-6-10-16-33)42(49-30-34-17-11-7-12-18-34)43(50-31-35-19-13-8-14-20-35)44(46-3,51-40)37-23-26-39(45)36(28-37)27-32-21-24-38(25-22-32)47-5-2/h6-26,28,40-43H,4-5,27,29-31H2,1-3H3/t40?,41-,42?,43-,44?/m1/s1.
What are the key properties of (3R,5R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane?
(3R,5R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane has a molecular weight of 707.31 g/mol, XLogP of 9.69, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane is sourced from PubChem (CID 145093462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).