(4aR,6S,7R,8S,8aR)-7,8-didodecoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C36H68O6 — CID 68953471

IUPAC(4aR,6S,7R,8S,8aR)-7,8-didodecoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESC=CCO[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](OCCCCCCCCCCCC)[C@H]1OCCCCCCCCCCCC
InChIInChI=1S/C36H68O6/c1-6-9-11-13-15-17-19-21-23-25-28-37-33-32-31(30-40-36(4,5)42-32)41-35(39-27-8-3)34(33)38-29-26-24-22-20-18-16-14-12-10-7-2/h8,31-35H,3,6-7,9-30H2,1-2,4-5H3/t31-,32-,33+,34-,35+/m1/s1
InChIKeyPOHJRVUTLYSXGC-KJQSSVQNSA-N
MW596.93 g/mol
LogP9.68
Rot. Bonds27

About (4aR,6S,7R,8S,8aR)-7,8-didodecoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(4aR,6S,7R,8S,8aR)-7,8-didodecoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 68953471) has the molecular formula C36H68O6 and a molecular weight of 596.93 g/mol. Its IUPAC name is (4aR,6S,7R,8S,8aR)-7,8-didodecoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(4aR,6S,7R,8S,8aR)-7,8-didodecoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID68953471
Molecular FormulaC36H68O6
Molecular Weight596.93 g/mol
Exact Mass596.50
IUPAC Name(4aR,6S,7R,8S,8aR)-7,8-didodecoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESC=CCO[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](OCCCCCCCCCCCC)[C@H]1OCCCCCCCCCCCC
InChIInChI=1S/C36H68O6/c1-6-9-11-13-15-17-19-21-23-25-28-37-33-32-31(30-40-36(4,5)42-32)41-35(39-27-8-3)34(33)38-29-26-24-22-20-18-16-14-12-10-7-2/h8,31-35H,3,6-7,9-30H2,1-2,4-5H3/t31-,32-,33+,34-,35+/m1/s1
InChIKeyPOHJRVUTLYSXGC-KJQSSVQNSA-N
XLogP9.68
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.93
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7R,8S,8aR)-7,8-didodecoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (4aR,6S,7R,8S,8aR)-7,8-didodecoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 68953471) is (4aR,6S,7R,8S,8aR)-7,8-didodecoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (4aR,6S,7R,8S,8aR)-7,8-didodecoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (4aR,6S,7R,8S,8aR)-7,8-didodecoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is C=CCO[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](OCCCCCCCCCCCC)[C@H]1OCCCCCCCCCCCC.
What is the InChIKey of (4aR,6S,7R,8S,8aR)-7,8-didodecoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is POHJRVUTLYSXGC-KJQSSVQNSA-N. The full InChI is InChI=1S/C36H68O6/c1-6-9-11-13-15-17-19-21-23-25-28-37-33-32-31(30-40-36(4,5)42-32)41-35(39-27-8-3)34(33)38-29-26-24-22-20-18-16-14-12-10-7-2/h8,31-35H,3,6-7,9-30H2,1-2,4-5H3/t31-,32-,33+,34-,35+/m1/s1.
What are the key properties of (4aR,6S,7R,8S,8aR)-7,8-didodecoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(4aR,6S,7R,8S,8aR)-7,8-didodecoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 596.93 g/mol, XLogP of 9.68, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7R,8S,8aR)-7,8-didodecoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 68953471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).