(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

C18H25NO5 — CID 10903789

IUPAC(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
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2C(=O)[C@H]1NCC(C)C
InChIInChI=1S/C18H25NO5/c1-11(2)9-19-14-15(20)16-13(23-18(14)21-3)10-22-17(24-16)12-7-5-4-6-8-12/h4-8,11,13-14,16-19H,9-10H2,1-3H3/t13-,14-,16-,17-,18+/m1/s1
InChIKeyLHFZEHLOPGRWME-TWPTVVAISA-N
MW335.40 g/mol
LogP1.66
Rot. Bonds5

About (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

(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 (PubChem CID 10903789) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10903789
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name(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
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2C(=O)[C@H]1NCC(C)C
InChIInChI=1S/C18H25NO5/c1-11(2)9-19-14-15(20)16-13(23-18(14)21-3)10-22-17(24-16)12-7-5-4-6-8-12/h4-8,11,13-14,16-19H,9-10H2,1-3H3/t13-,14-,16-,17-,18+/m1/s1
InChIKeyLHFZEHLOPGRWME-TWPTVVAISA-N
XLogP1.66
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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,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
(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,6R,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 906007
(2S,4aR,6R,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 86316912
(2R,4aR,6S,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 10468969
(2R,4aR,6S,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 643246
(4aR,7R,8S,8aS)-7-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 67156984
(1S,2S,4R,6S,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908856
(1S,2S,4S,6R,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908858
(2S,4aR,6R,7R,8S,8aS)-6,7,8-trimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 92843937
(1R,2S,4S,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 11076308

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2C(=O)[C@H]1NCC(C)C.
What is the InChIKey of (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?
The InChIKey is LHFZEHLOPGRWME-TWPTVVAISA-N. The full InChI is InChI=1S/C18H25NO5/c1-11(2)9-19-14-15(20)16-13(23-18(14)21-3)10-22-17(24-16)12-7-5-4-6-8-12/h4-8,11,13-14,16-19H,9-10H2,1-3H3/t13-,14-,16-,17-,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 335.40 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10903789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).