(3R,4R,5R,7Z)-4,5-bis(phenylmethoxy)-3,4,5,6-tetrahydro-2H-oxocin-3-ol

C21H24O4 — CID 101457735

IUPAC(3R,4R,5R,7Z)-4,5-bis(phenylmethoxy)-3,4,5,6-tetrahydro-2H-oxocin-3-ol
SMILESO[C@@H]1CO/C=C\C[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C21H24O4/c22-19-16-23-13-7-12-20(24-14-17-8-3-1-4-9-17)21(19)25-15-18-10-5-2-6-11-18/h1-11,13,19-22H,12,14-16H2/b13-7-/t19-,20-,21-/m1/s1
InChIKeyYOOFIPUCELHWJY-SFUVMMPVSA-N
MW340.42 g/mol
LogP3.45
Rot. Bonds6

About (3R,4R,5R,7Z)-4,5-bis(phenylmethoxy)-3,4,5,6-tetrahydro-2H-oxocin-3-ol

(3R,4R,5R,7Z)-4,5-bis(phenylmethoxy)-3,4,5,6-tetrahydro-2H-oxocin-3-ol (PubChem CID 101457735) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is (3R,4R,5R,7Z)-4,5-bis(phenylmethoxy)-3,4,5,6-tetrahydro-2H-oxocin-3-ol.

Molecular Properties

Compound Name(3R,4R,5R,7Z)-4,5-bis(phenylmethoxy)-3,4,5,6-tetrahydro-2H-oxocin-3-ol
PubChem CID101457735
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name(3R,4R,5R,7Z)-4,5-bis(phenylmethoxy)-3,4,5,6-tetrahydro-2H-oxocin-3-ol
SMILESO[C@@H]1CO/C=C\C[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C21H24O4/c22-19-16-23-13-7-12-20(24-14-17-8-3-1-4-9-17)21(19)25-15-18-10-5-2-6-11-18/h1-11,13,19-22H,12,14-16H2/b13-7-/t19-,20-,21-/m1/s1
InChIKeyYOOFIPUCELHWJY-SFUVMMPVSA-N
XLogP3.45
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,4R,5R,7Z)-4,5-bis(phenylmethoxy)-3,4,5,6-tetrahydro-2H-oxocin-3-ol with MolForge

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Related Compounds

[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(2S,3S)-2-methyl-3-phenylmethoxy-3,4-dihydro-2H-pyran
CID 102115662
[(1S,5S,6S)-5,6-bis(phenylmethoxy)cyclohex-2-en-1-yl]-trimethylsilane
CID 134867155
(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
(3R,4R,5R)-5-(iodomethyl)-4-phenylmethoxyoxolan-3-ol
CID 10592798
(1R,6S)-6-phenylmethoxycyclohex-2-en-1-ol
CID 11321665
(1R,2R,3R,5S)-5-methyl-2,3-bis(phenylmethoxy)cyclohexan-1-ol
CID 59979356
(2R,3S,4R,5R)-2-methyl-3,5-bis(phenylmethoxy)oxan-4-ol
CID 144531993
(1R,2S,3S,4R,6R)-2,3,4,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11756568
(3R,4S,5R,6S)-5,6-dimethyl-4-phenylmethoxyoxan-3-ol
CID 122658990
(1S,2S,3R,4R,6R)-4-methyl-3,6-bis(phenylmethoxy)cyclohexane-1,2-diol
CID 10569320

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R,7Z)-4,5-bis(phenylmethoxy)-3,4,5,6-tetrahydro-2H-oxocin-3-ol?
The IUPAC name of (3R,4R,5R,7Z)-4,5-bis(phenylmethoxy)-3,4,5,6-tetrahydro-2H-oxocin-3-ol (CID 101457735) is (3R,4R,5R,7Z)-4,5-bis(phenylmethoxy)-3,4,5,6-tetrahydro-2H-oxocin-3-ol.
What is the SMILES notation for (3R,4R,5R,7Z)-4,5-bis(phenylmethoxy)-3,4,5,6-tetrahydro-2H-oxocin-3-ol?
The canonical SMILES for (3R,4R,5R,7Z)-4,5-bis(phenylmethoxy)-3,4,5,6-tetrahydro-2H-oxocin-3-ol is O[C@@H]1CO/C=C\C[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (3R,4R,5R,7Z)-4,5-bis(phenylmethoxy)-3,4,5,6-tetrahydro-2H-oxocin-3-ol?
The InChIKey is YOOFIPUCELHWJY-SFUVMMPVSA-N. The full InChI is InChI=1S/C21H24O4/c22-19-16-23-13-7-12-20(24-14-17-8-3-1-4-9-17)21(19)25-15-18-10-5-2-6-11-18/h1-11,13,19-22H,12,14-16H2/b13-7-/t19-,20-,21-/m1/s1.
What are the key properties of (3R,4R,5R,7Z)-4,5-bis(phenylmethoxy)-3,4,5,6-tetrahydro-2H-oxocin-3-ol?
(3R,4R,5R,7Z)-4,5-bis(phenylmethoxy)-3,4,5,6-tetrahydro-2H-oxocin-3-ol has a molecular weight of 340.42 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R,7Z)-4,5-bis(phenylmethoxy)-3,4,5,6-tetrahydro-2H-oxocin-3-ol is sourced from PubChem (CID 101457735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).