(2S,3S,4aR,7S,8S,8aR)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol

C12H22O7 — CID 10707711

IUPAC(2S,3S,4aR,7S,8S,8aR)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol
SMILESCO[C@H]1OC[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2[C@@H]1O
InChIInChI=1S/C12H22O7/c1-11(15-4)12(2,16-5)19-9-7(18-11)6-17-10(14-3)8(9)13/h7-10,13H,6H2,1-5H3/t7-,8+,9+,10+,11+,12+/m1/s1
InChIKeyVZHFRTIUAIJCNB-VXXUGFECSA-N
MW278.30 g/mol
LogP-0.14
Rot. Bonds3

About (2S,3S,4aR,7S,8S,8aR)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol

(2S,3S,4aR,7S,8S,8aR)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol (PubChem CID 10707711) has the molecular formula C12H22O7 and a molecular weight of 278.30 g/mol. Its IUPAC name is (2S,3S,4aR,7S,8S,8aR)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol.

Molecular Properties

Compound Name(2S,3S,4aR,7S,8S,8aR)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol
PubChem CID10707711
Molecular FormulaC12H22O7
Molecular Weight278.30 g/mol
Exact Mass278.14
IUPAC Name(2S,3S,4aR,7S,8S,8aR)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol
SMILESCO[C@H]1OC[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2[C@@H]1O
InChIInChI=1S/C12H22O7/c1-11(15-4)12(2,16-5)19-9-7(18-11)6-17-10(14-3)8(9)13/h7-10,13H,6H2,1-5H3/t7-,8+,9+,10+,11+,12+/m1/s1
InChIKeyVZHFRTIUAIJCNB-VXXUGFECSA-N
XLogP-0.14
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4aR,7S,8S,8aR)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol 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

(1R,3S,5R,6R,8S,10R,12S,13S)-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecane-2,9-diol
CID 11732292
(1S,2S,4S,5S,7R,8R,9R,10R,12S,13S)-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecane-8,9-diol
CID 11004093
(1R,3S,4R,5R)-3-methoxy-2,6-dioxabicyclo[3.2.0]heptan-4-ol
CID 102212263
(2S,3S,4aR,5R,7S,8R,8aR)-5-(hydroxymethyl)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol
CID 10828595
(1S,3R,4S,5S,8S)-3-methoxy-2,6-dioxabicyclo[3.2.1]octane-4,8-diol
CID 124680546
(2R,3S,4S)-2-methoxyoxolane-3,4-diol
CID 130831872
(2R,3R,4S)-2-methoxyoxolane-3,4-diol
CID 14443636
(2S,4R,5R)-2-methoxyoxane-3,4,5-triol
CID 24802344
(3aS,7R,7aR)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 102038161
2-(7-hydroxy-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl)acetaldehyde
CID 171620822
(2S,3S,4S,5S,6R)-2,6-dimethoxyoxepane-3,4,5-triol
CID 58510378
(4aR,6S,7R,8S,8aS)-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 12897372

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4aR,7S,8S,8aR)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol?
The IUPAC name of (2S,3S,4aR,7S,8S,8aR)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol (CID 10707711) is (2S,3S,4aR,7S,8S,8aR)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol.
What is the SMILES notation for (2S,3S,4aR,7S,8S,8aR)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol?
The canonical SMILES for (2S,3S,4aR,7S,8S,8aR)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol is CO[C@H]1OC[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2[C@@H]1O.
What is the InChIKey of (2S,3S,4aR,7S,8S,8aR)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol?
The InChIKey is VZHFRTIUAIJCNB-VXXUGFECSA-N. The full InChI is InChI=1S/C12H22O7/c1-11(15-4)12(2,16-5)19-9-7(18-11)6-17-10(14-3)8(9)13/h7-10,13H,6H2,1-5H3/t7-,8+,9+,10+,11+,12+/m1/s1.
What are the key properties of (2S,3S,4aR,7S,8S,8aR)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol?
(2S,3S,4aR,7S,8S,8aR)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol has a molecular weight of 278.30 g/mol, XLogP of -0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4aR,7S,8S,8aR)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol is sourced from PubChem (CID 10707711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).