(3S,4R,5R,6S,7S,8R)-3-methoxy-4,6,8-trimethyl-1-phenylmethoxyundecane-5,7-diol

C22H38O4 — CID 53248568

IUPAC(3S,4R,5R,6S,7S,8R)-3-methoxy-4,6,8-trimethyl-1-phenylmethoxyundecane-5,7-diol
SMILESCCC[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](CCOCc1ccccc1)OC
InChIInChI=1S/C22H38O4/c1-6-10-16(2)21(23)18(4)22(24)17(3)20(25-5)13-14-26-15-19-11-8-7-9-12-19/h7-9,11-12,16-18,20-24H,6,10,13-15H2,1-5H3/t16-,17+,18+,20+,21+,22+/m1/s1
InChIKeyGDFBJFOOEGLALF-LHZXLZLDSA-N
MW366.54 g/mol
LogP4.04
Rot. Bonds13

About (3S,4R,5R,6S,7S,8R)-3-methoxy-4,6,8-trimethyl-1-phenylmethoxyundecane-5,7-diol

(3S,4R,5R,6S,7S,8R)-3-methoxy-4,6,8-trimethyl-1-phenylmethoxyundecane-5,7-diol (PubChem CID 53248568) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is (3S,4R,5R,6S,7S,8R)-3-methoxy-4,6,8-trimethyl-1-phenylmethoxyundecane-5,7-diol.

Molecular Properties

Compound Name(3S,4R,5R,6S,7S,8R)-3-methoxy-4,6,8-trimethyl-1-phenylmethoxyundecane-5,7-diol
PubChem CID53248568
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name(3S,4R,5R,6S,7S,8R)-3-methoxy-4,6,8-trimethyl-1-phenylmethoxyundecane-5,7-diol
SMILESCCC[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](CCOCc1ccccc1)OC
InChIInChI=1S/C22H38O4/c1-6-10-16(2)21(23)18(4)22(24)17(3)20(25-5)13-14-26-15-19-11-8-7-9-12-19/h7-9,11-12,16-18,20-24H,6,10,13-15H2,1-5H3/t16-,17+,18+,20+,21+,22+/m1/s1
InChIKeyGDFBJFOOEGLALF-LHZXLZLDSA-N
XLogP4.04
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.54
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S,4R,5R,6S,7S,8R)-3-methoxy-4,6,8-trimethyl-1-phenylmethoxyundecane-5,7-diol with MolForge

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Related Compounds

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CID 13113147
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CID 165032455
methyl N-[(3S,4R)-4-methoxy-6-phenylmethoxyhexan-3-yl]carbamate
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CID 71734812
5-methyl-1-phenylmethoxyhexan-3-ol
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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6S,7S,8R)-3-methoxy-4,6,8-trimethyl-1-phenylmethoxyundecane-5,7-diol?
The IUPAC name of (3S,4R,5R,6S,7S,8R)-3-methoxy-4,6,8-trimethyl-1-phenylmethoxyundecane-5,7-diol (CID 53248568) is (3S,4R,5R,6S,7S,8R)-3-methoxy-4,6,8-trimethyl-1-phenylmethoxyundecane-5,7-diol.
What is the SMILES notation for (3S,4R,5R,6S,7S,8R)-3-methoxy-4,6,8-trimethyl-1-phenylmethoxyundecane-5,7-diol?
The canonical SMILES for (3S,4R,5R,6S,7S,8R)-3-methoxy-4,6,8-trimethyl-1-phenylmethoxyundecane-5,7-diol is CCC[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](CCOCc1ccccc1)OC.
What is the InChIKey of (3S,4R,5R,6S,7S,8R)-3-methoxy-4,6,8-trimethyl-1-phenylmethoxyundecane-5,7-diol?
The InChIKey is GDFBJFOOEGLALF-LHZXLZLDSA-N. The full InChI is InChI=1S/C22H38O4/c1-6-10-16(2)21(23)18(4)22(24)17(3)20(25-5)13-14-26-15-19-11-8-7-9-12-19/h7-9,11-12,16-18,20-24H,6,10,13-15H2,1-5H3/t16-,17+,18+,20+,21+,22+/m1/s1.
What are the key properties of (3S,4R,5R,6S,7S,8R)-3-methoxy-4,6,8-trimethyl-1-phenylmethoxyundecane-5,7-diol?
(3S,4R,5R,6S,7S,8R)-3-methoxy-4,6,8-trimethyl-1-phenylmethoxyundecane-5,7-diol has a molecular weight of 366.54 g/mol, XLogP of 4.04, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6S,7S,8R)-3-methoxy-4,6,8-trimethyl-1-phenylmethoxyundecane-5,7-diol is sourced from PubChem (CID 53248568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).