(2S,3R,4S,5S)-2-[3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylphenyl]-6-methyloxane-3,4,5-triol

C21H25FO5 — CID 143162301

IUPAC(2S,3R,4S,5S)-2-[3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylphenyl]-6-methyloxane-3,4,5-triol
SMILESCOc1ccc(Cc2cc(C)cc([C@@H]3OC(C)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1F
InChIInChI=1S/C21H25FO5/c1-11-6-14(8-13-4-5-17(26-3)16(22)10-13)9-15(7-11)21-20(25)19(24)18(23)12(2)27-21/h4-7,9-10,12,18-21,23-25H,8H2,1-3H3/t12?,18-,19+,20-,21+/m1/s1
InChIKeyGBPKBPANJBNXJD-OETYQTQASA-N
MW376.42 g/mol
LogP2.28
Rot. Bonds4

About (2S,3R,4S,5S)-2-[3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylphenyl]-6-methyloxane-3,4,5-triol

(2S,3R,4S,5S)-2-[3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylphenyl]-6-methyloxane-3,4,5-triol (PubChem CID 143162301) has the molecular formula C21H25FO5 and a molecular weight of 376.42 g/mol. Its IUPAC name is (2S,3R,4S,5S)-2-[3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylphenyl]-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-2-[3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylphenyl]-6-methyloxane-3,4,5-triol
PubChem CID143162301
Molecular FormulaC21H25FO5
Molecular Weight376.42 g/mol
Exact Mass376.17
IUPAC Name(2S,3R,4S,5S)-2-[3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylphenyl]-6-methyloxane-3,4,5-triol
SMILESCOc1ccc(Cc2cc(C)cc([C@@H]3OC(C)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1F
InChIInChI=1S/C21H25FO5/c1-11-6-14(8-13-4-5-17(26-3)16(22)10-13)9-15(7-11)21-20(25)19(24)18(23)12(2)27-21/h4-7,9-10,12,18-21,23-25H,8H2,1-3H3/t12?,18-,19+,20-,21+/m1/s1
InChIKeyGBPKBPANJBNXJD-OETYQTQASA-N
XLogP2.28
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4S,5S)-2-[3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylphenyl]-6-methyloxane-3,4,5-triol with MolForge

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Related Compounds

2-[4-methoxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]phenyl]acetic acid
CID 67632500
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CID 68984374
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(2S,4R,5R)-2-methyl-5-phenyloxolane-3,4-diol
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1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4-dimethylcyclohexan-1-ol
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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-2-[3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylphenyl]-6-methyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S)-2-[3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylphenyl]-6-methyloxane-3,4,5-triol (CID 143162301) is (2S,3R,4S,5S)-2-[3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylphenyl]-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S)-2-[3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylphenyl]-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S)-2-[3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylphenyl]-6-methyloxane-3,4,5-triol is COc1ccc(Cc2cc(C)cc([C@@H]3OC(C)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1F.
What is the InChIKey of (2S,3R,4S,5S)-2-[3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylphenyl]-6-methyloxane-3,4,5-triol?
The InChIKey is GBPKBPANJBNXJD-OETYQTQASA-N. The full InChI is InChI=1S/C21H25FO5/c1-11-6-14(8-13-4-5-17(26-3)16(22)10-13)9-15(7-11)21-20(25)19(24)18(23)12(2)27-21/h4-7,9-10,12,18-21,23-25H,8H2,1-3H3/t12?,18-,19+,20-,21+/m1/s1.
What are the key properties of (2S,3R,4S,5S)-2-[3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylphenyl]-6-methyloxane-3,4,5-triol?
(2S,3R,4S,5S)-2-[3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylphenyl]-6-methyloxane-3,4,5-triol has a molecular weight of 376.42 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-2-[3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylphenyl]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 143162301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).