(2R,3R,4S,5R,6S)-5-(4-cyclohexyloxyphenoxy)-2-[(4-cyclohexylphenoxy)methyl]-6-methoxy-3,4-bis(phenylmethoxy)oxane

C45H54O7 — CID 46889164

IUPAC(2R,3R,4S,5R,6S)-5-(4-cyclohexyloxyphenoxy)-2-[(4-cyclohexylphenoxy)methyl]-6-methoxy-3,4-bis(phenylmethoxy)oxane
SMILESCO[C@H]1O[C@H](COc2ccc(C3CCCCC3)cc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1Oc1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C45H54O7/c1-46-45-44(51-40-28-26-39(27-29-40)50-38-20-12-5-13-21-38)43(49-31-34-16-8-3-9-17-34)42(48-30-33-14-6-2-7-15-33)41(52-45)32-47-37-24-22-36(23-25-37)35-18-10-4-11-19-35/h2-3,6-9,14-17,22-29,35,38,41-45H,4-5,10-13,18-21,30-32H2,1H3/t41-,42-,43+,44-,45+/m1/s1
InChIKeyBUVAHUSPGKSSMT-NUFGPDMYSA-N
MW706.92 g/mol
LogP9.81
Rot. Bonds15

About (2R,3R,4S,5R,6S)-5-(4-cyclohexyloxyphenoxy)-2-[(4-cyclohexylphenoxy)methyl]-6-methoxy-3,4-bis(phenylmethoxy)oxane

(2R,3R,4S,5R,6S)-5-(4-cyclohexyloxyphenoxy)-2-[(4-cyclohexylphenoxy)methyl]-6-methoxy-3,4-bis(phenylmethoxy)oxane (PubChem CID 46889164) has the molecular formula C45H54O7 and a molecular weight of 706.92 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-5-(4-cyclohexyloxyphenoxy)-2-[(4-cyclohexylphenoxy)methyl]-6-methoxy-3,4-bis(phenylmethoxy)oxane.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-5-(4-cyclohexyloxyphenoxy)-2-[(4-cyclohexylphenoxy)methyl]-6-methoxy-3,4-bis(phenylmethoxy)oxane
PubChem CID46889164
Molecular FormulaC45H54O7
Molecular Weight706.92 g/mol
Exact Mass706.39
IUPAC Name(2R,3R,4S,5R,6S)-5-(4-cyclohexyloxyphenoxy)-2-[(4-cyclohexylphenoxy)methyl]-6-methoxy-3,4-bis(phenylmethoxy)oxane
SMILESCO[C@H]1O[C@H](COc2ccc(C3CCCCC3)cc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1Oc1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C45H54O7/c1-46-45-44(51-40-28-26-39(27-29-40)50-38-20-12-5-13-21-38)43(49-31-34-16-8-3-9-17-34)42(48-30-33-14-6-2-7-15-33)41(52-45)32-47-37-24-22-36(23-25-37)35-18-10-4-11-19-35/h2-3,6-9,14-17,22-29,35,38,41-45H,4-5,10-13,18-21,30-32H2,1H3/t41-,42-,43+,44-,45+/m1/s1
InChIKeyBUVAHUSPGKSSMT-NUFGPDMYSA-N
XLogP9.81
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.92
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-5-(4-cyclohexyloxyphenoxy)-2-[(4-cyclohexylphenoxy)methyl]-6-methoxy-3,4-bis(phenylmethoxy)oxane?
The IUPAC name of (2R,3R,4S,5R,6S)-5-(4-cyclohexyloxyphenoxy)-2-[(4-cyclohexylphenoxy)methyl]-6-methoxy-3,4-bis(phenylmethoxy)oxane (CID 46889164) is (2R,3R,4S,5R,6S)-5-(4-cyclohexyloxyphenoxy)-2-[(4-cyclohexylphenoxy)methyl]-6-methoxy-3,4-bis(phenylmethoxy)oxane.
What is the SMILES notation for (2R,3R,4S,5R,6S)-5-(4-cyclohexyloxyphenoxy)-2-[(4-cyclohexylphenoxy)methyl]-6-methoxy-3,4-bis(phenylmethoxy)oxane?
The canonical SMILES for (2R,3R,4S,5R,6S)-5-(4-cyclohexyloxyphenoxy)-2-[(4-cyclohexylphenoxy)methyl]-6-methoxy-3,4-bis(phenylmethoxy)oxane is CO[C@H]1O[C@H](COc2ccc(C3CCCCC3)cc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1Oc1ccc(OC2CCCCC2)cc1.
What is the InChIKey of (2R,3R,4S,5R,6S)-5-(4-cyclohexyloxyphenoxy)-2-[(4-cyclohexylphenoxy)methyl]-6-methoxy-3,4-bis(phenylmethoxy)oxane?
The InChIKey is BUVAHUSPGKSSMT-NUFGPDMYSA-N. The full InChI is InChI=1S/C45H54O7/c1-46-45-44(51-40-28-26-39(27-29-40)50-38-20-12-5-13-21-38)43(49-31-34-16-8-3-9-17-34)42(48-30-33-14-6-2-7-15-33)41(52-45)32-47-37-24-22-36(23-25-37)35-18-10-4-11-19-35/h2-3,6-9,14-17,22-29,35,38,41-45H,4-5,10-13,18-21,30-32H2,1H3/t41-,42-,43+,44-,45+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-5-(4-cyclohexyloxyphenoxy)-2-[(4-cyclohexylphenoxy)methyl]-6-methoxy-3,4-bis(phenylmethoxy)oxane?
(2R,3R,4S,5R,6S)-5-(4-cyclohexyloxyphenoxy)-2-[(4-cyclohexylphenoxy)methyl]-6-methoxy-3,4-bis(phenylmethoxy)oxane has a molecular weight of 706.92 g/mol, XLogP of 9.81, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-5-(4-cyclohexyloxyphenoxy)-2-[(4-cyclohexylphenoxy)methyl]-6-methoxy-3,4-bis(phenylmethoxy)oxane is sourced from PubChem (CID 46889164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).