(2S,3S,5R,6R)-5,6-dimethoxy-3-[(1R)-1-(methoxymethoxy)but-3-enyl]-5,6-dimethyl-1,4-dioxane-2-carbaldehyde

C15H26O7 — CID 11823300

IUPAC(2S,3S,5R,6R)-5,6-dimethoxy-3-[(1R)-1-(methoxymethoxy)but-3-enyl]-5,6-dimethyl-1,4-dioxane-2-carbaldehyde
SMILESC=CC[C@@H](OCOC)[C@@H]1O[C@@](C)(OC)[C@](C)(OC)O[C@@H]1C=O
InChIInChI=1S/C15H26O7/c1-7-8-11(20-10-17-4)13-12(9-16)21-14(2,18-5)15(3,19-6)22-13/h7,9,11-13H,1,8,10H2,2-6H3/t11-,12-,13+,14-,15-/m1/s1
InChIKeyDACWJZHHJWOINZ-UXXRCYHCSA-N
MW318.37 g/mol
LogP1.26
Rot. Bonds9

About (2S,3S,5R,6R)-5,6-dimethoxy-3-[(1R)-1-(methoxymethoxy)but-3-enyl]-5,6-dimethyl-1,4-dioxane-2-carbaldehyde

(2S,3S,5R,6R)-5,6-dimethoxy-3-[(1R)-1-(methoxymethoxy)but-3-enyl]-5,6-dimethyl-1,4-dioxane-2-carbaldehyde (PubChem CID 11823300) has the molecular formula C15H26O7 and a molecular weight of 318.37 g/mol. Its IUPAC name is (2S,3S,5R,6R)-5,6-dimethoxy-3-[(1R)-1-(methoxymethoxy)but-3-enyl]-5,6-dimethyl-1,4-dioxane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3S,5R,6R)-5,6-dimethoxy-3-[(1R)-1-(methoxymethoxy)but-3-enyl]-5,6-dimethyl-1,4-dioxane-2-carbaldehyde
PubChem CID11823300
Molecular FormulaC15H26O7
Molecular Weight318.37 g/mol
Exact Mass318.17
IUPAC Name(2S,3S,5R,6R)-5,6-dimethoxy-3-[(1R)-1-(methoxymethoxy)but-3-enyl]-5,6-dimethyl-1,4-dioxane-2-carbaldehyde
SMILESC=CC[C@@H](OCOC)[C@@H]1O[C@@](C)(OC)[C@](C)(OC)O[C@@H]1C=O
InChIInChI=1S/C15H26O7/c1-7-8-11(20-10-17-4)13-12(9-16)21-14(2,18-5)15(3,19-6)22-13/h7,9,11-13H,1,8,10H2,2-6H3/t11-,12-,13+,14-,15-/m1/s1
InChIKeyDACWJZHHJWOINZ-UXXRCYHCSA-N
XLogP1.26
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R,6R)-5,6-dimethoxy-3-[(1R)-1-(methoxymethoxy)but-3-enyl]-5,6-dimethyl-1,4-dioxane-2-carbaldehyde?
The IUPAC name of (2S,3S,5R,6R)-5,6-dimethoxy-3-[(1R)-1-(methoxymethoxy)but-3-enyl]-5,6-dimethyl-1,4-dioxane-2-carbaldehyde (CID 11823300) is (2S,3S,5R,6R)-5,6-dimethoxy-3-[(1R)-1-(methoxymethoxy)but-3-enyl]-5,6-dimethyl-1,4-dioxane-2-carbaldehyde.
What is the SMILES notation for (2S,3S,5R,6R)-5,6-dimethoxy-3-[(1R)-1-(methoxymethoxy)but-3-enyl]-5,6-dimethyl-1,4-dioxane-2-carbaldehyde?
The canonical SMILES for (2S,3S,5R,6R)-5,6-dimethoxy-3-[(1R)-1-(methoxymethoxy)but-3-enyl]-5,6-dimethyl-1,4-dioxane-2-carbaldehyde is C=CC[C@@H](OCOC)[C@@H]1O[C@@](C)(OC)[C@](C)(OC)O[C@@H]1C=O.
What is the InChIKey of (2S,3S,5R,6R)-5,6-dimethoxy-3-[(1R)-1-(methoxymethoxy)but-3-enyl]-5,6-dimethyl-1,4-dioxane-2-carbaldehyde?
The InChIKey is DACWJZHHJWOINZ-UXXRCYHCSA-N. The full InChI is InChI=1S/C15H26O7/c1-7-8-11(20-10-17-4)13-12(9-16)21-14(2,18-5)15(3,19-6)22-13/h7,9,11-13H,1,8,10H2,2-6H3/t11-,12-,13+,14-,15-/m1/s1.
What are the key properties of (2S,3S,5R,6R)-5,6-dimethoxy-3-[(1R)-1-(methoxymethoxy)but-3-enyl]-5,6-dimethyl-1,4-dioxane-2-carbaldehyde?
(2S,3S,5R,6R)-5,6-dimethoxy-3-[(1R)-1-(methoxymethoxy)but-3-enyl]-5,6-dimethyl-1,4-dioxane-2-carbaldehyde has a molecular weight of 318.37 g/mol, XLogP of 1.26, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R,6R)-5,6-dimethoxy-3-[(1R)-1-(methoxymethoxy)but-3-enyl]-5,6-dimethyl-1,4-dioxane-2-carbaldehyde is sourced from PubChem (CID 11823300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).