(2R,4aR,6S,8aR)-6-methoxy-7,7-dimethyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-one

C16H20O5 — CID 101414677

IUPAC(2R,4aR,6S,8aR)-6-methoxy-7,7-dimethyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-one
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2C(=O)C1(C)C
InChIInChI=1S/C16H20O5/c1-16(2)13(17)12-11(20-15(16)18-3)9-19-14(21-12)10-7-5-4-6-8-10/h4-8,11-12,14-15H,9H2,1-3H3/t11-,12-,14-,15+/m1/s1
InChIKeyVSYWJSSMLULIIO-GBOPCIDUSA-N
MW292.33 g/mol
LogP2.07
Rot. Bonds2

About (2R,4aR,6S,8aR)-6-methoxy-7,7-dimethyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-one

(2R,4aR,6S,8aR)-6-methoxy-7,7-dimethyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-one (PubChem CID 101414677) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is (2R,4aR,6S,8aR)-6-methoxy-7,7-dimethyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-one.

Molecular Properties

Compound Name(2R,4aR,6S,8aR)-6-methoxy-7,7-dimethyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-one
PubChem CID101414677
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name(2R,4aR,6S,8aR)-6-methoxy-7,7-dimethyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-one
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2C(=O)C1(C)C
InChIInChI=1S/C16H20O5/c1-16(2)13(17)12-11(20-15(16)18-3)9-19-14(21-12)10-7-5-4-6-8-10/h4-8,11-12,14-15H,9H2,1-3H3/t11-,12-,14-,15+/m1/s1
InChIKeyVSYWJSSMLULIIO-GBOPCIDUSA-N
XLogP2.07
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R,4aR,6S,8aR)-6-methoxy-7,7-dimethyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-one with MolForge

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Launch Full Analysis

Related Compounds

Methyl 2,3-di-O-acetyl-4,6-O-benzylidenehexopyranoside
CID 234981
(2R,4aR,6S,7S,8R,8aR)-6-allyl-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 15954357
Mls003107267
CID 320172
1,6-Anhydro-4-O-benzyl-3-deoxy-beta-D-erythro-hexopyranos-2-ulose
CID 67930744
(2R,4R,4aR,6R,8aR)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carbaldehyde
CID 40488398
[(2R,3R,4aR,8R,8aS)-2,3-dimethoxy-2,3-dimethyl-5-oxo-8-phenylmethoxy-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
CID 56926709
[(2R,3R,4aR,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-5-oxo-8-phenylmethoxy-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
CID 56926806
6,7,8-Trimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 302240
L-Idopyranuronic acid, 3-O-(phenylmethyl)-, methyl ester, triacetate
CID 10862793
[(2R,4aR,6S,7R,8S,8aR)-6,7-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 2825731
6-methoxy-2-(4-methoxyphenyl)-7-phenylmethoxy-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one
CID 4561528
(4S)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-one
CID 10538633

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6S,8aR)-6-methoxy-7,7-dimethyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-one?
The IUPAC name of (2R,4aR,6S,8aR)-6-methoxy-7,7-dimethyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-one (CID 101414677) is (2R,4aR,6S,8aR)-6-methoxy-7,7-dimethyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-one.
What is the SMILES notation for (2R,4aR,6S,8aR)-6-methoxy-7,7-dimethyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-one?
The canonical SMILES for (2R,4aR,6S,8aR)-6-methoxy-7,7-dimethyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-one is CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2C(=O)C1(C)C.
What is the InChIKey of (2R,4aR,6S,8aR)-6-methoxy-7,7-dimethyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-one?
The InChIKey is VSYWJSSMLULIIO-GBOPCIDUSA-N. The full InChI is InChI=1S/C16H20O5/c1-16(2)13(17)12-11(20-15(16)18-3)9-19-14(21-12)10-7-5-4-6-8-10/h4-8,11-12,14-15H,9H2,1-3H3/t11-,12-,14-,15+/m1/s1.
What are the key properties of (2R,4aR,6S,8aR)-6-methoxy-7,7-dimethyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-one?
(2R,4aR,6S,8aR)-6-methoxy-7,7-dimethyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-one has a molecular weight of 292.33 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6S,8aR)-6-methoxy-7,7-dimethyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-one is sourced from PubChem (CID 101414677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).