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

C18H32O7 — CID 54418840

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

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

[(4aS,6R,7R,7aS)-7-hydroxy-4a-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]methyl octanoate (PubChem CID 54418840) has the molecular formula C18H32O7 and a molecular weight of 360.45 g/mol. Its IUPAC name is [(4aS,6R,7R,7aS)-7-hydroxy-4a-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]methyl octanoate.

Molecular Properties

Compound Name[(4aS,6R,7R,7aS)-7-hydroxy-4a-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]methyl octanoate
PubChem CID54418840
Molecular FormulaC18H32O7
Molecular Weight360.45 g/mol
Exact Mass360.21
IUPAC Name[(4aS,6R,7R,7aS)-7-hydroxy-4a-methoxy-2,2-dimethyl-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]1O
InChIInChI=1S/C18H32O7/c1-5-6-7-8-9-10-14(19)22-11-13-15(20)16-18(21-4,24-13)12-23-17(2,3)25-16/h13,15-16,20H,5-12H2,1-4H3/t13-,15-,16+,18+/m1/s1
InChIKeyVZJJELBWMDMUCT-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)-7-hydroxy-4a-methoxy-2,2-dimethyl-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)-7-hydroxy-4a-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]methyl octanoate?
The IUPAC name of [(4aS,6R,7R,7aS)-7-hydroxy-4a-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]methyl octanoate (CID 54418840) is [(4aS,6R,7R,7aS)-7-hydroxy-4a-methoxy-2,2-dimethyl-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)-7-hydroxy-4a-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]methyl octanoate?
The canonical SMILES for [(4aS,6R,7R,7aS)-7-hydroxy-4a-methoxy-2,2-dimethyl-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]1O.
What is the InChIKey of [(4aS,6R,7R,7aS)-7-hydroxy-4a-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]methyl octanoate?
The InChIKey is VZJJELBWMDMUCT-KBEGMRNHSA-N. The full InChI is InChI=1S/C18H32O7/c1-5-6-7-8-9-10-14(19)22-11-13-15(20)16-18(21-4,24-13)12-23-17(2,3)25-16/h13,15-16,20H,5-12H2,1-4H3/t13-,15-,16+,18+/m1/s1.
What are the key properties of [(4aS,6R,7R,7aS)-7-hydroxy-4a-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]methyl octanoate?
[(4aS,6R,7R,7aS)-7-hydroxy-4a-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]methyl 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)-7-hydroxy-4a-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]methyl octanoate is sourced from PubChem (CID 54418840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).