tetrahydro-3a'H-dispiro[cyclohexane-1,2'-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-7',1''-cyclohexan]-5'-ylmethyl benzoate

C25H32O7 — CID 2882578

IUPAC—
SMILESO=C(OCC1OC2OC3(CCCCC3)OC2C2OC3(CCCCC3)OC12)c1ccccc1
InChIInChI=1S/C25H32O7/c26-22(17-10-4-1-5-11-17)27-16-18-19-20(30-24(29-19)12-6-2-7-13-24)21-23(28-18)32-25(31-21)14-8-3-9-15-25/h1,4-5,10-11,18-21,23H,2-3,6-9,12-16H2
InChIKeyNUFDHWUEKBIADG-UHFFFAOYSA-N
MW444.52 g/mol
LogP4.09
Rot. Bonds3

About tetrahydro-3a'H-dispiro[cyclohexane-1,2'-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-7',1''-cyclohexan]-5'-ylmethyl benzoate

tetrahydro-3a'H-dispiro[cyclohexane-1,2'-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-7',1''-cyclohexan]-5'-ylmethyl benzoate (PubChem CID 2882578) has the molecular formula C25H32O7 and a molecular weight of 444.52 g/mol.

Molecular Properties

Compound Nametetrahydro-3a'H-dispiro[cyclohexane-1,2'-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-7',1''-cyclohexan]-5'-ylmethyl benzoate
PubChem CID2882578
Molecular FormulaC25H32O7
Molecular Weight444.52 g/mol
Exact Mass444.21
IUPAC Name—
SMILESO=C(OCC1OC2OC3(CCCCC3)OC2C2OC3(CCCCC3)OC12)c1ccccc1
InChIInChI=1S/C25H32O7/c26-22(17-10-4-1-5-11-17)27-16-18-19-20(30-24(29-19)12-6-2-7-13-24)21-23(28-18)32-25(31-21)14-8-3-9-15-25/h1,4-5,10-11,18-21,23H,2-3,6-9,12-16H2
InChIKeyNUFDHWUEKBIADG-UHFFFAOYSA-N
XLogP4.09
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tetrahydro-3a'H-dispiro[cyclohexane-1,2'-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-7',1''-cyclohexan]-5'-ylmethyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrahydro-3a'H-dispiro[cyclohexane-1,2'-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-7',1''-cyclohexan]-5'-ylmethyl benzoate?
The IUPAC name of tetrahydro-3a'H-dispiro[cyclohexane-1,2'-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-7',1''-cyclohexan]-5'-ylmethyl benzoate (CID 2882578) is not available.
What is the SMILES notation for tetrahydro-3a'H-dispiro[cyclohexane-1,2'-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-7',1''-cyclohexan]-5'-ylmethyl benzoate?
The canonical SMILES for tetrahydro-3a'H-dispiro[cyclohexane-1,2'-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-7',1''-cyclohexan]-5'-ylmethyl benzoate is O=C(OCC1OC2OC3(CCCCC3)OC2C2OC3(CCCCC3)OC12)c1ccccc1.
What is the InChIKey of tetrahydro-3a'H-dispiro[cyclohexane-1,2'-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-7',1''-cyclohexan]-5'-ylmethyl benzoate?
The InChIKey is NUFDHWUEKBIADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O7/c26-22(17-10-4-1-5-11-17)27-16-18-19-20(30-24(29-19)12-6-2-7-13-24)21-23(28-18)32-25(31-21)14-8-3-9-15-25/h1,4-5,10-11,18-21,23H,2-3,6-9,12-16H2.
What are the key properties of tetrahydro-3a'H-dispiro[cyclohexane-1,2'-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-7',1''-cyclohexan]-5'-ylmethyl benzoate?
tetrahydro-3a'H-dispiro[cyclohexane-1,2'-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-7',1''-cyclohexan]-5'-ylmethyl benzoate has a molecular weight of 444.52 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tetrahydro-3a'H-dispiro[cyclohexane-1,2'-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-7',1''-cyclohexan]-5'-ylmethyl benzoate is sourced from PubChem (CID 2882578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).