(3R,4aS,8aR)-3-[(2R,3S)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one

C21H28O6 — CID 11143306

IUPAC(3R,4aS,8aR)-3-[(2R,3S)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one
SMILESO=C1O[C@@H]2CCCO[C@H]2C[C@H]1O[C@H]1CCCO[C@@H]1COCc1ccccc1
InChIInChI=1S/C21H28O6/c22-21-19(12-18-16(27-21)8-4-10-24-18)26-17-9-5-11-25-20(17)14-23-13-15-6-2-1-3-7-15/h1-3,6-7,16-20H,4-5,8-14H2/t16-,17+,18+,19-,20-/m1/s1
InChIKeyFQKSQQPDPQIHMF-LCWAXJCOSA-N
MW376.45 g/mol
LogP2.63
Rot. Bonds6

About (3R,4aS,8aR)-3-[(2R,3S)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one

(3R,4aS,8aR)-3-[(2R,3S)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one (PubChem CID 11143306) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is (3R,4aS,8aR)-3-[(2R,3S)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one.

Molecular Properties

Compound Name(3R,4aS,8aR)-3-[(2R,3S)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one
PubChem CID11143306
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name(3R,4aS,8aR)-3-[(2R,3S)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one
SMILESO=C1O[C@@H]2CCCO[C@H]2C[C@H]1O[C@H]1CCCO[C@@H]1COCc1ccccc1
InChIInChI=1S/C21H28O6/c22-21-19(12-18-16(27-21)8-4-10-24-18)26-17-9-5-11-25-20(17)14-23-13-15-6-2-1-3-7-15/h1-3,6-7,16-20H,4-5,8-14H2/t16-,17+,18+,19-,20-/m1/s1
InChIKeyFQKSQQPDPQIHMF-LCWAXJCOSA-N
XLogP2.63
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R,4aS,8aR)-3-[(2R,3S)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(phenylmethoxymethyl)oxane-3-thiol
CID 14206189
(2S,3S)-3-hexadecoxy-2-(phenylmethoxymethyl)oxane
CID 22841014
(2R,3S,5S)-5-(oxan-2-yloxy)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxane
CID 10835500
[(2S,3R)-2-(phenylmethoxymethyl)oxan-3-yl] N-octadecylcarbamate
CID 54520508
benzene;3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 171558653
(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 16688925
(3R,4S)-3-methyl-4-(phenylmethoxymethyl)oxetan-2-one
CID 134988868
(4R,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 10686548
(3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 130757032
(1S,3R,5S,7R,12S,14R,17S,19R,21S,23R,25S,27R,28S,30R,32S,34R)-28-phenylmethoxy-27-(phenylmethoxymethyl)-4,8,13,18,22,26,31,35-octaoxaoctacyclo[17.16.0.03,17.05,14.07,12.021,34.023,32.025,30]pentatriacontan-21-ol
CID 71538807
[(2R,3S)-2-(phenylmethoxymethyl)oxolan-3-yl]methyl benzoate
CID 175638975
(3R,4S,5S)-3,4-dimethyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 166718283

Frequently Asked Questions

What is the IUPAC name of (3R,4aS,8aR)-3-[(2R,3S)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one?
The IUPAC name of (3R,4aS,8aR)-3-[(2R,3S)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one (CID 11143306) is (3R,4aS,8aR)-3-[(2R,3S)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one.
What is the SMILES notation for (3R,4aS,8aR)-3-[(2R,3S)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one?
The canonical SMILES for (3R,4aS,8aR)-3-[(2R,3S)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one is O=C1O[C@@H]2CCCO[C@H]2C[C@H]1O[C@H]1CCCO[C@@H]1COCc1ccccc1.
What is the InChIKey of (3R,4aS,8aR)-3-[(2R,3S)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one?
The InChIKey is FQKSQQPDPQIHMF-LCWAXJCOSA-N. The full InChI is InChI=1S/C21H28O6/c22-21-19(12-18-16(27-21)8-4-10-24-18)26-17-9-5-11-25-20(17)14-23-13-15-6-2-1-3-7-15/h1-3,6-7,16-20H,4-5,8-14H2/t16-,17+,18+,19-,20-/m1/s1.
What are the key properties of (3R,4aS,8aR)-3-[(2R,3S)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one?
(3R,4aS,8aR)-3-[(2R,3S)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one has a molecular weight of 376.45 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,8aR)-3-[(2R,3S)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one is sourced from PubChem (CID 11143306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).