(3S)-6-[4-chloro-3-[(2-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol

C21H25ClO5 — CID 145183266

IUPAC(3S)-6-[4-chloro-3-[(2-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol
SMILESCCOc1ccccc1Cc1cc(C2CC(O)[C@H](O)C(CO)O2)ccc1Cl
InChIInChI=1S/C21H25ClO5/c1-2-26-18-6-4-3-5-13(18)9-15-10-14(7-8-16(15)22)19-11-17(24)21(25)20(12-23)27-19/h3-8,10,17,19-21,23-25H,2,9,11-12H2,1H3/t17?,19?,20?,21-/m0/s1
InChIKeyFXOYHMQVKBCBEC-SLQSYFLNSA-N
MW392.88 g/mol
LogP2.87
Rot. Bonds6

About (3S)-6-[4-chloro-3-[(2-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol

(3S)-6-[4-chloro-3-[(2-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 145183266) has the molecular formula C21H25ClO5 and a molecular weight of 392.88 g/mol. Its IUPAC name is (3S)-6-[4-chloro-3-[(2-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(3S)-6-[4-chloro-3-[(2-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID145183266
Molecular FormulaC21H25ClO5
Molecular Weight392.88 g/mol
Exact Mass392.14
IUPAC Name(3S)-6-[4-chloro-3-[(2-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol
SMILESCCOc1ccccc1Cc1cc(C2CC(O)[C@H](O)C(CO)O2)ccc1Cl
InChIInChI=1S/C21H25ClO5/c1-2-26-18-6-4-3-5-13(18)9-15-10-14(7-8-16(15)22)19-11-17(24)21(25)20(12-23)27-19/h3-8,10,17,19-21,23-25H,2,9,11-12H2,1H3/t17?,19?,20?,21-/m0/s1
InChIKeyFXOYHMQVKBCBEC-SLQSYFLNSA-N
XLogP2.87
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.88
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 134485158
(2R,3S,4R,6R)-6-[4-chloro-3-[[4-(2,3-dihydro-1-benzofuran-2-ylmethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 126552895
(2R,3R,4R,5S,6R)-2-[3-[(3-bromo-4-ethoxyphenyl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134256538
(3S)-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 145042064
(3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 134256527
(2R,3S,4R,6R)-6-[4-chloro-3-[[4-(3-methylimidazol-4-yl)oxyphenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol;ethane
CID 143726250
6-[4-chloro-3-(spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]-6-ylmethyl)phenyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 123368605
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727
(2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
CID 144726733
(2R,3S,4R)-6-(4-fluorophenyl)-2-(hydroxymethyl)oxane-3,4-diol
CID 101183405
6-[4-chloro-3-[(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 123495532
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R)-propane-1,2-diol
CID 25032237

Frequently Asked Questions

What is the IUPAC name of (3S)-6-[4-chloro-3-[(2-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (3S)-6-[4-chloro-3-[(2-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol (CID 145183266) is (3S)-6-[4-chloro-3-[(2-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (3S)-6-[4-chloro-3-[(2-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (3S)-6-[4-chloro-3-[(2-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol is CCOc1ccccc1Cc1cc(C2CC(O)[C@H](O)C(CO)O2)ccc1Cl.
What is the InChIKey of (3S)-6-[4-chloro-3-[(2-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is FXOYHMQVKBCBEC-SLQSYFLNSA-N. The full InChI is InChI=1S/C21H25ClO5/c1-2-26-18-6-4-3-5-13(18)9-15-10-14(7-8-16(15)22)19-11-17(24)21(25)20(12-23)27-19/h3-8,10,17,19-21,23-25H,2,9,11-12H2,1H3/t17?,19?,20?,21-/m0/s1.
What are the key properties of (3S)-6-[4-chloro-3-[(2-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol?
(3S)-6-[4-chloro-3-[(2-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 392.88 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[4-chloro-3-[(2-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 145183266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).