[(4aS,6R,7R,7aS)-6-(hydroxymethyl)-4a-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] octanoate

C18H32O7 — CID 54378949

IUPAC[(4aS,6R,7R,7aS)-6-(hydroxymethyl)-4a-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] octanoate
SMILESCCCCCCCC(=O)O[C@@H]1[C@@H](CO)O[C@@]2(OC)COC(C)(C)O[C@@H]12
InChIInChI=1S/C18H32O7/c1-5-6-7-8-9-10-14(20)23-15-13(11-19)24-18(21-4)12-22-17(2,3)25-16(15)18/h13,15-16,19H,5-12H2,1-4H3/t13-,15-,16+,18+/m1/s1
InChIKeyUYOIGLQOGIIEMP-KBEGMRNHSA-N
MW360.45 g/mol
LogP2.14
Rot. Bonds9

About [(4aS,6R,7R,7aS)-6-(hydroxymethyl)-4a-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] octanoate

[(4aS,6R,7R,7aS)-6-(hydroxymethyl)-4a-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] octanoate (PubChem CID 54378949) has the molecular formula C18H32O7 and a molecular weight of 360.45 g/mol. Its IUPAC name is [(4aS,6R,7R,7aS)-6-(hydroxymethyl)-4a-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] octanoate.

Molecular Properties

Compound Name[(4aS,6R,7R,7aS)-6-(hydroxymethyl)-4a-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] octanoate
PubChem CID54378949
Molecular FormulaC18H32O7
Molecular Weight360.45 g/mol
Exact Mass360.21
IUPAC Name[(4aS,6R,7R,7aS)-6-(hydroxymethyl)-4a-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] octanoate
SMILESCCCCCCCC(=O)O[C@@H]1[C@@H](CO)O[C@@]2(OC)COC(C)(C)O[C@@H]12
InChIInChI=1S/C18H32O7/c1-5-6-7-8-9-10-14(20)23-15-13(11-19)24-18(21-4)12-22-17(2,3)25-16(15)18/h13,15-16,19H,5-12H2,1-4H3/t13-,15-,16+,18+/m1/s1
InChIKeyUYOIGLQOGIIEMP-KBEGMRNHSA-N
XLogP2.14
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4aS,6R,7R,7aS)-6-(hydroxymethyl)-4a-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] octanoate with MolForge

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Related Compounds

Sorbitan monooctadecanoate
CID 16218600
Polyoxyethylene sorbitan monostearate
CID 22833389
Sorbitan monododecanoate
CID 11046239
Span 40
CID 16212480
Sorbitan trioctadecanoate
CID 15181202
Sucrose Stearate
CID 66895039
Daumone
CID 11471380
beta-D-Fructofuranosyl-alpha-D-glucopyranoside, monododecanoate
CID 5360776
Sucrose Palmitate
CID 21140494
Methyl 9-(alpha-D-mannopyranosyloxy)nonanoate
CID 11824292
beta-D-Fructofuranosyl alpha-D-glucopyranoside dihexadecanoate
CID 117574
Sorbitan, dioctadecanoate
CID 169781

Frequently Asked Questions

What is the IUPAC name of [(4aS,6R,7R,7aS)-6-(hydroxymethyl)-4a-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] octanoate?
The IUPAC name of [(4aS,6R,7R,7aS)-6-(hydroxymethyl)-4a-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] octanoate (CID 54378949) is [(4aS,6R,7R,7aS)-6-(hydroxymethyl)-4a-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] octanoate.
What is the SMILES notation for [(4aS,6R,7R,7aS)-6-(hydroxymethyl)-4a-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] octanoate?
The canonical SMILES for [(4aS,6R,7R,7aS)-6-(hydroxymethyl)-4a-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] octanoate is CCCCCCCC(=O)O[C@@H]1[C@@H](CO)O[C@@]2(OC)COC(C)(C)O[C@@H]12.
What is the InChIKey of [(4aS,6R,7R,7aS)-6-(hydroxymethyl)-4a-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] octanoate?
The InChIKey is UYOIGLQOGIIEMP-KBEGMRNHSA-N. The full InChI is InChI=1S/C18H32O7/c1-5-6-7-8-9-10-14(20)23-15-13(11-19)24-18(21-4)12-22-17(2,3)25-16(15)18/h13,15-16,19H,5-12H2,1-4H3/t13-,15-,16+,18+/m1/s1.
What are the key properties of [(4aS,6R,7R,7aS)-6-(hydroxymethyl)-4a-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] octanoate?
[(4aS,6R,7R,7aS)-6-(hydroxymethyl)-4a-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] octanoate has a molecular weight of 360.45 g/mol, XLogP of 2.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6R,7R,7aS)-6-(hydroxymethyl)-4a-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] octanoate is sourced from PubChem (CID 54378949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).