(4aR,6R,7R,8R,8aR)-8-[(3R)-3-methoxydecoxy]-2,2-dimethyl-6-[(E)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol

C23H42O7 — CID 68951335

IUPAC(4aR,6R,7R,8R,8aR)-8-[(3R)-3-methoxydecoxy]-2,2-dimethyl-6-[(E)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
SMILESC/C=C/O[C@@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]1O
InChIInChI=1S/C23H42O7/c1-6-8-9-10-11-12-17(25-5)13-15-26-21-19(24)22(27-14-7-2)29-18-16-28-23(3,4)30-20(18)21/h7,14,17-22,24H,6,8-13,15-16H2,1-5H3/b14-7+/t17-,18-,19-,20-,21-,22-/m1/s1
InChIKeyZPKISIMABOAXGN-RYCZYQDRSA-N
MW430.58 g/mol
LogP3.92
Rot. Bonds13

About (4aR,6R,7R,8R,8aR)-8-[(3R)-3-methoxydecoxy]-2,2-dimethyl-6-[(E)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol

(4aR,6R,7R,8R,8aR)-8-[(3R)-3-methoxydecoxy]-2,2-dimethyl-6-[(E)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (PubChem CID 68951335) has the molecular formula C23H42O7 and a molecular weight of 430.58 g/mol. Its IUPAC name is (4aR,6R,7R,8R,8aR)-8-[(3R)-3-methoxydecoxy]-2,2-dimethyl-6-[(E)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.

Molecular Properties

Compound Name(4aR,6R,7R,8R,8aR)-8-[(3R)-3-methoxydecoxy]-2,2-dimethyl-6-[(E)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
PubChem CID68951335
Molecular FormulaC23H42O7
Molecular Weight430.58 g/mol
Exact Mass430.29
IUPAC Name(4aR,6R,7R,8R,8aR)-8-[(3R)-3-methoxydecoxy]-2,2-dimethyl-6-[(E)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
SMILESC/C=C/O[C@@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]1O
InChIInChI=1S/C23H42O7/c1-6-8-9-10-11-12-17(25-5)13-15-26-21-19(24)22(27-14-7-2)29-18-16-28-23(3,4)30-20(18)21/h7,14,17-22,24H,6,8-13,15-16H2,1-5H3/b14-7+/t17-,18-,19-,20-,21-,22-/m1/s1
InChIKeyZPKISIMABOAXGN-RYCZYQDRSA-N
XLogP3.92
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4aR,6R,7R,8R,8aR)-8-[(3R)-3-methoxydecoxy]-2,2-dimethyl-6-[(E)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7R,8R,8aR)-8-[(3R)-3-methoxydecoxy]-2,2-dimethyl-6-[(E)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The IUPAC name of (4aR,6R,7R,8R,8aR)-8-[(3R)-3-methoxydecoxy]-2,2-dimethyl-6-[(E)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (CID 68951335) is (4aR,6R,7R,8R,8aR)-8-[(3R)-3-methoxydecoxy]-2,2-dimethyl-6-[(E)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.
What is the SMILES notation for (4aR,6R,7R,8R,8aR)-8-[(3R)-3-methoxydecoxy]-2,2-dimethyl-6-[(E)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The canonical SMILES for (4aR,6R,7R,8R,8aR)-8-[(3R)-3-methoxydecoxy]-2,2-dimethyl-6-[(E)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is C/C=C/O[C@@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]1O.
What is the InChIKey of (4aR,6R,7R,8R,8aR)-8-[(3R)-3-methoxydecoxy]-2,2-dimethyl-6-[(E)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The InChIKey is ZPKISIMABOAXGN-RYCZYQDRSA-N. The full InChI is InChI=1S/C23H42O7/c1-6-8-9-10-11-12-17(25-5)13-15-26-21-19(24)22(27-14-7-2)29-18-16-28-23(3,4)30-20(18)21/h7,14,17-22,24H,6,8-13,15-16H2,1-5H3/b14-7+/t17-,18-,19-,20-,21-,22-/m1/s1.
What are the key properties of (4aR,6R,7R,8R,8aR)-8-[(3R)-3-methoxydecoxy]-2,2-dimethyl-6-[(E)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
(4aR,6R,7R,8R,8aR)-8-[(3R)-3-methoxydecoxy]-2,2-dimethyl-6-[(E)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol has a molecular weight of 430.58 g/mol, XLogP of 3.92, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7R,8R,8aR)-8-[(3R)-3-methoxydecoxy]-2,2-dimethyl-6-[(E)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is sourced from PubChem (CID 68951335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).