6-[(2R,3R,4R,6R)-7-hydroxy-3-(methoxymethoxy)-4,6-dimethyl-4-prop-2-enoxyheptan-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one;(2R,4R,5R,6R)-5-(methoxymethoxy)-2,4-dimethyl-4-prop-2-enoxy-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal

C42H70O14 — CID 167691401

About 6-[(2R,3R,4R,6R)-7-hydroxy-3-(methoxymethoxy)-4,6-dimethyl-4-prop-2-enoxyheptan-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one;(2R,4R,5R,6R)-5-(methoxymethoxy)-2,4-dimethyl-4-prop-2-enoxy-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal

6-[(2R,3R,4R,6R)-7-hydroxy-3-(methoxymethoxy)-4,6-dimethyl-4-prop-2-enoxyheptan-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one;(2R,4R,5R,6R)-5-(methoxymethoxy)-2,4-dimethyl-4-prop-2-enoxy-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal (PubChem CID 167691401) has the molecular formula C42H70O14 and a molecular weight of 799.01 g/mol. Its IUPAC name is 6-[(2R,3R,4R,6R)-7-hydroxy-3-(methoxymethoxy)-4,6-dimethyl-4-prop-2-enoxyheptan-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one;(2R,4R,5R,6R)-5-(methoxymethoxy)-2,4-dimethyl-4-prop-2-enoxy-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal.

Molecular Properties

• Compound Name: 6-[(2R,3R,4R,6R)-7-hydroxy-3-(methoxymethoxy)-4,6-dimethyl-4-prop-2-enoxyheptan-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one;(2R,4R,5R,6R)-5-(methoxymethoxy)-2,4-dimethyl-4-prop-2-enoxy-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal
• PubChem CID: 167691401
• Molecular Formula: C42H70O14
• Molecular Weight: 799.01 g/mol
• Exact Mass: 798.48
• IUPAC Name: 6-[(2R,3R,4R,6R)-7-hydroxy-3-(methoxymethoxy)-4,6-dimethyl-4-prop-2-enoxyheptan-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one;(2R,4R,5R,6R)-5-(methoxymethoxy)-2,4-dimethyl-4-prop-2-enoxy-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal
• SMILES: C=CCO[C@](C)(C[C@@H](C)C=O)[C@H](OCOC)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1.C=CCO[C@](C)(C[C@@H](C)CO)[C@H](OCOC)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1
• InChI: InChI=1S/C21H36O7.C21H34O7/c2*1-9-10-26-21(7,11-14(2)12-22)18(25-13-24-8)15(3)17-16(4)19(23)28-20(5,6)27-17/h9,14-15,18,22H,1,10-13H2,2-8H3;9,12,14-15,18H,1,10-11,13H2,2-8H3/t2*14-,15+,18-,21-/m11/s1
• InChIKey: WZSLOXKDOZQOHI-GGVYTBLQSA-N
• XLogP: 6.56
• TPSA: 163.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.01
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,3R,4R,6R)-7-hydroxy-3-(methoxymethoxy)-4,6-dimethyl-4-prop-2-enoxyheptan-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one;(2R,4R,5R,6R)-5-(methoxymethoxy)-2,4-dimethyl-4-prop-2-enoxy-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal?

The IUPAC name of 6-[(2R,3R,4R,6R)-7-hydroxy-3-(methoxymethoxy)-4,6-dimethyl-4-prop-2-enoxyheptan-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one;(2R,4R,5R,6R)-5-(methoxymethoxy)-2,4-dimethyl-4-prop-2-enoxy-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal (CID 167691401) is 6-[(2R,3R,4R,6R)-7-hydroxy-3-(methoxymethoxy)-4,6-dimethyl-4-prop-2-enoxyheptan-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one;(2R,4R,5R,6R)-5-(methoxymethoxy)-2,4-dimethyl-4-prop-2-enoxy-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal.

What is the SMILES notation for 6-[(2R,3R,4R,6R)-7-hydroxy-3-(methoxymethoxy)-4,6-dimethyl-4-prop-2-enoxyheptan-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one;(2R,4R,5R,6R)-5-(methoxymethoxy)-2,4-dimethyl-4-prop-2-enoxy-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal?

The canonical SMILES for 6-[(2R,3R,4R,6R)-7-hydroxy-3-(methoxymethoxy)-4,6-dimethyl-4-prop-2-enoxyheptan-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one;(2R,4R,5R,6R)-5-(methoxymethoxy)-2,4-dimethyl-4-prop-2-enoxy-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal is C=CCO[C@](C)(C[C@@H](C)C=O)[C@H](OCOC)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1.C=CCO[C@](C)(C[C@@H](C)CO)[C@H](OCOC)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1.

What is the InChIKey of 6-[(2R,3R,4R,6R)-7-hydroxy-3-(methoxymethoxy)-4,6-dimethyl-4-prop-2-enoxyheptan-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one;(2R,4R,5R,6R)-5-(methoxymethoxy)-2,4-dimethyl-4-prop-2-enoxy-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal?

The InChIKey is WZSLOXKDOZQOHI-GGVYTBLQSA-N. The full InChI is InChI=1S/C21H36O7.C21H34O7/c2*1-9-10-26-21(7,11-14(2)12-22)18(25-13-24-8)15(3)17-16(4)19(23)28-20(5,6)27-17/h9,14-15,18,22H,1,10-13H2,2-8H3;9,12,14-15,18H,1,10-11,13H2,2-8H3/t2*14-,15+,18-,21-/m11/s1.

What are the key properties of 6-[(2R,3R,4R,6R)-7-hydroxy-3-(methoxymethoxy)-4,6-dimethyl-4-prop-2-enoxyheptan-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one;(2R,4R,5R,6R)-5-(methoxymethoxy)-2,4-dimethyl-4-prop-2-enoxy-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal?

6-[(2R,3R,4R,6R)-7-hydroxy-3-(methoxymethoxy)-4,6-dimethyl-4-prop-2-enoxyheptan-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one;(2R,4R,5R,6R)-5-(methoxymethoxy)-2,4-dimethyl-4-prop-2-enoxy-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal has a molecular weight of 799.01 g/mol, XLogP of 6.56, 24 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R,3R,4R,6R)-7-hydroxy-3-(methoxymethoxy)-4,6-dimethyl-4-prop-2-enoxyheptan-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one;(2R,4R,5R,6R)-5-(methoxymethoxy)-2,4-dimethyl-4-prop-2-enoxy-6-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptanal is sourced from PubChem (CID 167691401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).