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

C26H46O8 — CID 54508991

IUPAC[(4aS,6R,7R,7aS)-4a-methoxy-2,2-dimethyl-7-octanoyloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]methyl octanoate
SMILESCCCCCCCC(=O)OC[C@H]1O[C@@]2(OC)COC(C)(C)O[C@H]2[C@@H]1OC(=O)CCCCCCC
InChIInChI=1S/C26H46O8/c1-6-8-10-12-14-16-21(27)30-18-20-23(32-22(28)17-15-13-11-9-7-2)24-26(29-5,33-20)19-31-25(3,4)34-24/h20,23-24H,6-19H2,1-5H3/t20-,23-,24+,26+/m1/s1
InChIKeyYHTMRYJGAADTNA-ALYVEICOSA-N
MW486.65 g/mol
LogP5.06
Rot. Bonds16

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

[(4aS,6R,7R,7aS)-4a-methoxy-2,2-dimethyl-7-octanoyloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]methyl octanoate (PubChem CID 54508991) has the molecular formula C26H46O8 and a molecular weight of 486.65 g/mol. Its IUPAC name is [(4aS,6R,7R,7aS)-4a-methoxy-2,2-dimethyl-7-octanoyloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]methyl octanoate.

Molecular Properties

Compound Name[(4aS,6R,7R,7aS)-4a-methoxy-2,2-dimethyl-7-octanoyloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]methyl octanoate
PubChem CID54508991
Molecular FormulaC26H46O8
Molecular Weight486.65 g/mol
Exact Mass486.32
IUPAC Name[(4aS,6R,7R,7aS)-4a-methoxy-2,2-dimethyl-7-octanoyloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]methyl octanoate
SMILESCCCCCCCC(=O)OC[C@H]1O[C@@]2(OC)COC(C)(C)O[C@H]2[C@@H]1OC(=O)CCCCCCC
InChIInChI=1S/C26H46O8/c1-6-8-10-12-14-16-21(27)30-18-20-23(32-22(28)17-15-13-11-9-7-2)24-26(29-5,33-20)19-31-25(3,4)34-24/h20,23-24H,6-19H2,1-5H3/t20-,23-,24+,26+/m1/s1
InChIKeyYHTMRYJGAADTNA-ALYVEICOSA-N
XLogP5.06
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(4aS,6R,7R,7aS)-4a-methoxy-2,2-dimethyl-7-octanoyloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]methyl octanoate?
The IUPAC name of [(4aS,6R,7R,7aS)-4a-methoxy-2,2-dimethyl-7-octanoyloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]methyl octanoate (CID 54508991) is [(4aS,6R,7R,7aS)-4a-methoxy-2,2-dimethyl-7-octanoyloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]methyl octanoate.
What is the SMILES notation for [(4aS,6R,7R,7aS)-4a-methoxy-2,2-dimethyl-7-octanoyloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]methyl octanoate?
The canonical SMILES for [(4aS,6R,7R,7aS)-4a-methoxy-2,2-dimethyl-7-octanoyloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]methyl octanoate is CCCCCCCC(=O)OC[C@H]1O[C@@]2(OC)COC(C)(C)O[C@H]2[C@@H]1OC(=O)CCCCCCC.
What is the InChIKey of [(4aS,6R,7R,7aS)-4a-methoxy-2,2-dimethyl-7-octanoyloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]methyl octanoate?
The InChIKey is YHTMRYJGAADTNA-ALYVEICOSA-N. The full InChI is InChI=1S/C26H46O8/c1-6-8-10-12-14-16-21(27)30-18-20-23(32-22(28)17-15-13-11-9-7-2)24-26(29-5,33-20)19-31-25(3,4)34-24/h20,23-24H,6-19H2,1-5H3/t20-,23-,24+,26+/m1/s1.
What are the key properties of [(4aS,6R,7R,7aS)-4a-methoxy-2,2-dimethyl-7-octanoyloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]methyl octanoate?
[(4aS,6R,7R,7aS)-4a-methoxy-2,2-dimethyl-7-octanoyloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]methyl octanoate has a molecular weight of 486.65 g/mol, XLogP of 5.06, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6R,7R,7aS)-4a-methoxy-2,2-dimethyl-7-octanoyloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]methyl octanoate is sourced from PubChem (CID 54508991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).