(1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol

C42H44O7 — CID 11039611

IUPAC(1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
SMILESCOc1ccc(COC2[C@@H](O)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C42H44O7/c1-44-36-24-22-35(23-25-36)30-46-39-37(43)38(45-26-31-14-6-2-7-15-31)40(47-27-32-16-8-3-9-17-32)42(49-29-34-20-12-5-13-21-34)41(39)48-28-33-18-10-4-11-19-33/h2-25,37-43H,26-30H2,1H3/t37-,38-,39?,40-,41+,42+/m0/s1
InChIKeyVRHOTTZVJLLNQT-LDDAFCGXSA-N
MW660.81 g/mol
LogP7.30
Rot. Bonds16

About (1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol

(1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol (PubChem CID 11039611) has the molecular formula C42H44O7 and a molecular weight of 660.81 g/mol. Its IUPAC name is (1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
PubChem CID11039611
Molecular FormulaC42H44O7
Molecular Weight660.81 g/mol
Exact Mass660.31
IUPAC Name(1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
SMILESCOc1ccc(COC2[C@@H](O)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C42H44O7/c1-44-36-24-22-35(23-25-36)30-46-39-37(43)38(45-26-31-14-6-2-7-15-31)40(47-27-32-16-8-3-9-17-32)42(49-29-34-20-12-5-13-21-34)41(39)48-28-33-18-10-4-11-19-33/h2-25,37-43H,26-30H2,1H3/t37-,38-,39?,40-,41+,42+/m0/s1
InChIKeyVRHOTTZVJLLNQT-LDDAFCGXSA-N
XLogP7.30
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.81
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol?
The IUPAC name of (1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol (CID 11039611) is (1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol.
What is the SMILES notation for (1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol?
The canonical SMILES for (1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol is COc1ccc(COC2[C@@H](O)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of (1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol?
The InChIKey is VRHOTTZVJLLNQT-LDDAFCGXSA-N. The full InChI is InChI=1S/C42H44O7/c1-44-36-24-22-35(23-25-36)30-46-39-37(43)38(45-26-31-14-6-2-7-15-31)40(47-27-32-16-8-3-9-17-32)42(49-29-34-20-12-5-13-21-34)41(39)48-28-33-18-10-4-11-19-33/h2-25,37-43H,26-30H2,1H3/t37-,38-,39?,40-,41+,42+/m0/s1.
What are the key properties of (1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol?
(1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol has a molecular weight of 660.81 g/mol, XLogP of 7.30, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol is sourced from PubChem (CID 11039611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).