(2R,4aR,6S,7R,8aR)-7-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one

C25H30O7 — CID 23254317

IUPAC(2R,4aR,6S,7R,8aR)-7-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2C(=O)[C@@H]1[C@@H](O)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C25H30O7/c1-16(13-29-14-17-9-5-3-6-10-17)21(26)20-22(27)23-19(31-25(20)28-2)15-30-24(32-23)18-11-7-4-8-12-18/h3-12,16,19-21,23-26H,13-15H2,1-2H3/t16-,19+,20-,21-,23+,24+,25-/m0/s1
InChIKeyUICCFMLQBWNXME-WNAGFJGTSA-N
MW442.51 g/mol
LogP2.87
Rot. Bonds8

About (2R,4aR,6S,7R,8aR)-7-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one

(2R,4aR,6S,7R,8aR)-7-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one (PubChem CID 23254317) has the molecular formula C25H30O7 and a molecular weight of 442.51 g/mol. Its IUPAC name is (2R,4aR,6S,7R,8aR)-7-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one.

Molecular Properties

Compound Name(2R,4aR,6S,7R,8aR)-7-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one
PubChem CID23254317
Molecular FormulaC25H30O7
Molecular Weight442.51 g/mol
Exact Mass442.20
IUPAC Name(2R,4aR,6S,7R,8aR)-7-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2C(=O)[C@@H]1[C@@H](O)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C25H30O7/c1-16(13-29-14-17-9-5-3-6-10-17)21(26)20-22(27)23-19(31-25(20)28-2)15-30-24(32-23)18-11-7-4-8-12-18/h3-12,16,19-21,23-26H,13-15H2,1-2H3/t16-,19+,20-,21-,23+,24+,25-/m0/s1
InChIKeyUICCFMLQBWNXME-WNAGFJGTSA-N
XLogP2.87
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R,4aR,6S,7R,8aR)-7-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-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

(2R,4aR,6S,7S,8aR)-6-methoxy-7-(2-methylpropylamino)-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one
CID 10903789
(2S,4aR,6R,7S,8S,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 71489871
(8aR)-7-azido-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one
CID 45049154
(2R,4aR,6S,7S,8S,8aR)-6-[[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10509570
(4aR,6S,7R,8R,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7-carbaldehyde
CID 102278450
(2S,3R,4S,5E,7E)-2,4,6-trimethyl-8-[(2R,4S,5R)-5-methyl-2-phenyl-1,3-dioxan-4-yl]-1-phenylmethoxyocta-5,7-dien-3-ol
CID 101373104
(4aR,6R,7S,8aR)-8,8-difluoro-6-methoxy-2-phenyl-7-phenylmethoxy-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine
CID 14864651
[(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzyl carbonate
CID 102239271
2-[(2S,4aR,6R,7R,8R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
CID 124929739
4-methyl-2-phenyl-1,3-dioxolane;phenylmethoxymethylbenzene
CID 175322944
(2R,4aR,6S,7R,8E,8aS)-8-(2-hydroxyethylidene)-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol
CID 11255274
[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate
CID 10097621

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6S,7R,8aR)-7-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one?
The IUPAC name of (2R,4aR,6S,7R,8aR)-7-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one (CID 23254317) is (2R,4aR,6S,7R,8aR)-7-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one.
What is the SMILES notation for (2R,4aR,6S,7R,8aR)-7-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one?
The canonical SMILES for (2R,4aR,6S,7R,8aR)-7-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one is CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2C(=O)[C@@H]1[C@@H](O)[C@@H](C)COCc1ccccc1.
What is the InChIKey of (2R,4aR,6S,7R,8aR)-7-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one?
The InChIKey is UICCFMLQBWNXME-WNAGFJGTSA-N. The full InChI is InChI=1S/C25H30O7/c1-16(13-29-14-17-9-5-3-6-10-17)21(26)20-22(27)23-19(31-25(20)28-2)15-30-24(32-23)18-11-7-4-8-12-18/h3-12,16,19-21,23-26H,13-15H2,1-2H3/t16-,19+,20-,21-,23+,24+,25-/m0/s1.
What are the key properties of (2R,4aR,6S,7R,8aR)-7-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one?
(2R,4aR,6S,7R,8aR)-7-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one has a molecular weight of 442.51 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6S,7R,8aR)-7-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one is sourced from PubChem (CID 23254317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).