(2R,3R,4aS,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-5,6,7,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carbaldehyde

C13H20O7 — CID 91930488

IUPAC(2R,3R,4aS,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-5,6,7,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carbaldehyde
SMILESCO[C@]1(C)O[C@H]2[C@H](O)C(C=O)CC(=O)[C@@H]2O[C@@]1(C)OC
InChIInChI=1S/C13H20O7/c1-12(17-3)13(2,18-4)20-11-9(16)7(6-14)5-8(15)10(11)19-12/h6-7,9-11,16H,5H2,1-4H3/t7?,9-,10+,11+,12-,13-/m1/s1
InChIKeySIFJOQMOKSAZMF-VVACCCEGSA-N
MW288.30 g/mol
LogP-0.36
Rot. Bonds3

About (2R,3R,4aS,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-5,6,7,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carbaldehyde

(2R,3R,4aS,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-5,6,7,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carbaldehyde (PubChem CID 91930488) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is (2R,3R,4aS,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-5,6,7,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carbaldehyde.

Molecular Properties

Compound Name(2R,3R,4aS,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-5,6,7,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carbaldehyde
PubChem CID91930488
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Name(2R,3R,4aS,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-5,6,7,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carbaldehyde
SMILESCO[C@]1(C)O[C@H]2[C@H](O)C(C=O)CC(=O)[C@@H]2O[C@@]1(C)OC
InChIInChI=1S/C13H20O7/c1-12(17-3)13(2,18-4)20-11-9(16)7(6-14)5-8(15)10(11)19-12/h6-7,9-11,16H,5H2,1-4H3/t7?,9-,10+,11+,12-,13-/m1/s1
InChIKeySIFJOQMOKSAZMF-VVACCCEGSA-N
XLogP-0.36
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4aS,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-5,6,7,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carbaldehyde?
The IUPAC name of (2R,3R,4aS,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-5,6,7,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carbaldehyde (CID 91930488) is (2R,3R,4aS,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-5,6,7,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carbaldehyde.
What is the SMILES notation for (2R,3R,4aS,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-5,6,7,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carbaldehyde?
The canonical SMILES for (2R,3R,4aS,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-5,6,7,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carbaldehyde is CO[C@]1(C)O[C@H]2[C@H](O)C(C=O)CC(=O)[C@@H]2O[C@@]1(C)OC.
What is the InChIKey of (2R,3R,4aS,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-5,6,7,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carbaldehyde?
The InChIKey is SIFJOQMOKSAZMF-VVACCCEGSA-N. The full InChI is InChI=1S/C13H20O7/c1-12(17-3)13(2,18-4)20-11-9(16)7(6-14)5-8(15)10(11)19-12/h6-7,9-11,16H,5H2,1-4H3/t7?,9-,10+,11+,12-,13-/m1/s1.
What are the key properties of (2R,3R,4aS,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-5,6,7,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carbaldehyde?
(2R,3R,4aS,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-5,6,7,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carbaldehyde has a molecular weight of 288.30 g/mol, XLogP of -0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4aS,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-5,6,7,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carbaldehyde is sourced from PubChem (CID 91930488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).