(3S,5S)-3,5-bis[(4-methoxyphenyl)methyl]oxan-4-ol

C21H26O4 — CID 95987412

IUPAC(3S,5S)-3,5-bis[(4-methoxyphenyl)methyl]oxan-4-ol
SMILESCOc1ccc(C[C@H]2COC[C@H](Cc3ccc(OC)cc3)C2O)cc1
InChIInChI=1S/C21H26O4/c1-23-19-7-3-15(4-8-19)11-17-13-25-14-18(21(17)22)12-16-5-9-20(24-2)10-6-16/h3-10,17-18,21-22H,11-14H2,1-2H3/t17-,18-/m0/s1
InChIKeyOGZJNFLXUXYWPP-ROUUACIJSA-N
MW342.44 g/mol
LogP3.11
Rot. Bonds6

About (3S,5S)-3,5-bis[(4-methoxyphenyl)methyl]oxan-4-ol

(3S,5S)-3,5-bis[(4-methoxyphenyl)methyl]oxan-4-ol (PubChem CID 95987412) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is (3S,5S)-3,5-bis[(4-methoxyphenyl)methyl]oxan-4-ol.

Molecular Properties

Compound Name(3S,5S)-3,5-bis[(4-methoxyphenyl)methyl]oxan-4-ol
PubChem CID95987412
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name(3S,5S)-3,5-bis[(4-methoxyphenyl)methyl]oxan-4-ol
SMILESCOc1ccc(C[C@H]2COC[C@H](Cc3ccc(OC)cc3)C2O)cc1
InChIInChI=1S/C21H26O4/c1-23-19-7-3-15(4-8-19)11-17-13-25-14-18(21(17)22)12-16-5-9-20(24-2)10-6-16/h3-10,17-18,21-22H,11-14H2,1-2H3/t17-,18-/m0/s1
InChIKeyOGZJNFLXUXYWPP-ROUUACIJSA-N
XLogP3.11
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-methoxyphenyl)methyl]cyclohexan-1-ol
CID 13024939
2-(4-methoxyphenyl)-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]acetamide
CID 134697379
3-[(4-methoxyphenyl)methyl]-N-methyloxan-4-amine
CID 71648106
N-cyclopropyl-3-[(4-methoxyphenyl)methyl]oxan-4-amine
CID 71648283
(3S,4S)-3,4-bis[(3-methoxyphenyl)methyl]oxolane
CID 10267530
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 71712574
4-ethyl-2-[(4-methoxyphenyl)methyl]cyclohexan-1-ol
CID 79423001
1-(cyclopropylmethyl)-4-methoxybenzene
CID 6422476
(3R,4R)-3-[(4-methoxyphenyl)methyl]-N-methyloxane-4-sulfonamide
CID 97168008
(3R,4R)-3-[(3,4-dimethoxyphenyl)methyl]-4-[[3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl]methyl]oxolane
CID 71712872
3-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxan-4-ol
CID 103061404
2-[(4-methoxyphenyl)methyl]-4-propan-2-ylcyclohexan-1-ol
CID 79422834

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3,5-bis[(4-methoxyphenyl)methyl]oxan-4-ol?
The IUPAC name of (3S,5S)-3,5-bis[(4-methoxyphenyl)methyl]oxan-4-ol (CID 95987412) is (3S,5S)-3,5-bis[(4-methoxyphenyl)methyl]oxan-4-ol.
What is the SMILES notation for (3S,5S)-3,5-bis[(4-methoxyphenyl)methyl]oxan-4-ol?
The canonical SMILES for (3S,5S)-3,5-bis[(4-methoxyphenyl)methyl]oxan-4-ol is COc1ccc(C[C@H]2COC[C@H](Cc3ccc(OC)cc3)C2O)cc1.
What is the InChIKey of (3S,5S)-3,5-bis[(4-methoxyphenyl)methyl]oxan-4-ol?
The InChIKey is OGZJNFLXUXYWPP-ROUUACIJSA-N. The full InChI is InChI=1S/C21H26O4/c1-23-19-7-3-15(4-8-19)11-17-13-25-14-18(21(17)22)12-16-5-9-20(24-2)10-6-16/h3-10,17-18,21-22H,11-14H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of (3S,5S)-3,5-bis[(4-methoxyphenyl)methyl]oxan-4-ol?
(3S,5S)-3,5-bis[(4-methoxyphenyl)methyl]oxan-4-ol has a molecular weight of 342.44 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3,5-bis[(4-methoxyphenyl)methyl]oxan-4-ol is sourced from PubChem (CID 95987412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).