(7R,9aS)-8-(2-hydroxypropan-2-yloxy)-2,2,7-trimethyl-4,4a,6,8,9,9a-hexahydro-[1,3]dioxino[5,4-b]oxepin-7-ol

C14H26O6 — CID 71171814

IUPAC(7R,9aS)-8-(2-hydroxypropan-2-yloxy)-2,2,7-trimethyl-4,4a,6,8,9,9a-hexahydro-[1,3]dioxino[5,4-b]oxepin-7-ol
SMILESCC(C)(O)OC1C[C@@H]2OC(C)(C)OCC2OC[C@@]1(C)O
InChIInChI=1S/C14H26O6/c1-12(2,15)20-11-6-9-10(17-8-14(11,5)16)7-18-13(3,4)19-9/h9-11,15-16H,6-8H2,1-5H3/t9-,10?,11?,14+/m0/s1
InChIKeyREFADQRHNSIZNN-JSRZKYIESA-N
MW290.36 g/mol
LogP0.79
Rot. Bonds2

About (7R,9aS)-8-(2-hydroxypropan-2-yloxy)-2,2,7-trimethyl-4,4a,6,8,9,9a-hexahydro-[1,3]dioxino[5,4-b]oxepin-7-ol

(7R,9aS)-8-(2-hydroxypropan-2-yloxy)-2,2,7-trimethyl-4,4a,6,8,9,9a-hexahydro-[1,3]dioxino[5,4-b]oxepin-7-ol (PubChem CID 71171814) has the molecular formula C14H26O6 and a molecular weight of 290.36 g/mol. Its IUPAC name is (7R,9aS)-8-(2-hydroxypropan-2-yloxy)-2,2,7-trimethyl-4,4a,6,8,9,9a-hexahydro-[1,3]dioxino[5,4-b]oxepin-7-ol.

Molecular Properties

Compound Name(7R,9aS)-8-(2-hydroxypropan-2-yloxy)-2,2,7-trimethyl-4,4a,6,8,9,9a-hexahydro-[1,3]dioxino[5,4-b]oxepin-7-ol
PubChem CID71171814
Molecular FormulaC14H26O6
Molecular Weight290.36 g/mol
Exact Mass290.17
IUPAC Name(7R,9aS)-8-(2-hydroxypropan-2-yloxy)-2,2,7-trimethyl-4,4a,6,8,9,9a-hexahydro-[1,3]dioxino[5,4-b]oxepin-7-ol
SMILESCC(C)(O)OC1C[C@@H]2OC(C)(C)OCC2OC[C@@]1(C)O
InChIInChI=1S/C14H26O6/c1-12(2,15)20-11-6-9-10(17-8-14(11,5)16)7-18-13(3,4)19-9/h9-11,15-16H,6-8H2,1-5H3/t9-,10?,11?,14+/m0/s1
InChIKeyREFADQRHNSIZNN-JSRZKYIESA-N
XLogP0.79
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (7R,9aS)-8-(2-hydroxypropan-2-yloxy)-2,2,7-trimethyl-4,4a,6,8,9,9a-hexahydro-[1,3]dioxino[5,4-b]oxepin-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,9aS)-8-(2-hydroxypropan-2-yloxy)-2,2,7-trimethyl-4,4a,6,8,9,9a-hexahydro-[1,3]dioxino[5,4-b]oxepin-7-ol?
The IUPAC name of (7R,9aS)-8-(2-hydroxypropan-2-yloxy)-2,2,7-trimethyl-4,4a,6,8,9,9a-hexahydro-[1,3]dioxino[5,4-b]oxepin-7-ol (CID 71171814) is (7R,9aS)-8-(2-hydroxypropan-2-yloxy)-2,2,7-trimethyl-4,4a,6,8,9,9a-hexahydro-[1,3]dioxino[5,4-b]oxepin-7-ol.
What is the SMILES notation for (7R,9aS)-8-(2-hydroxypropan-2-yloxy)-2,2,7-trimethyl-4,4a,6,8,9,9a-hexahydro-[1,3]dioxino[5,4-b]oxepin-7-ol?
The canonical SMILES for (7R,9aS)-8-(2-hydroxypropan-2-yloxy)-2,2,7-trimethyl-4,4a,6,8,9,9a-hexahydro-[1,3]dioxino[5,4-b]oxepin-7-ol is CC(C)(O)OC1C[C@@H]2OC(C)(C)OCC2OC[C@@]1(C)O.
What is the InChIKey of (7R,9aS)-8-(2-hydroxypropan-2-yloxy)-2,2,7-trimethyl-4,4a,6,8,9,9a-hexahydro-[1,3]dioxino[5,4-b]oxepin-7-ol?
The InChIKey is REFADQRHNSIZNN-JSRZKYIESA-N. The full InChI is InChI=1S/C14H26O6/c1-12(2,15)20-11-6-9-10(17-8-14(11,5)16)7-18-13(3,4)19-9/h9-11,15-16H,6-8H2,1-5H3/t9-,10?,11?,14+/m0/s1.
What are the key properties of (7R,9aS)-8-(2-hydroxypropan-2-yloxy)-2,2,7-trimethyl-4,4a,6,8,9,9a-hexahydro-[1,3]dioxino[5,4-b]oxepin-7-ol?
(7R,9aS)-8-(2-hydroxypropan-2-yloxy)-2,2,7-trimethyl-4,4a,6,8,9,9a-hexahydro-[1,3]dioxino[5,4-b]oxepin-7-ol has a molecular weight of 290.36 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9aS)-8-(2-hydroxypropan-2-yloxy)-2,2,7-trimethyl-4,4a,6,8,9,9a-hexahydro-[1,3]dioxino[5,4-b]oxepin-7-ol is sourced from PubChem (CID 71171814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).