methyl (3aS,8aS)-spiro[4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]dioxole-2,2'-cyclopentane]-1'-carboxylate

C14H22O4 — CID 14915664

IUPACmethyl (3aS,8aS)-spiro[4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]dioxole-2,2'-cyclopentane]-1'-carboxylate
SMILESCOC(=O)C1CCCC12O[C@H]1CCCCC[C@@H]1O2
InChIInChI=1S/C14H22O4/c1-16-13(15)10-6-5-9-14(10)17-11-7-3-2-4-8-12(11)18-14/h10-12H,2-9H2,1H3/t10?,11-,12-/m0/s1
InChIKeyFUMBTLXQGNUKTH-RAMGSTBQSA-N
MW254.33 g/mol
LogP2.40
Rot. Bonds1

About methyl (3aS,8aS)-spiro[4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]dioxole-2,2'-cyclopentane]-1'-carboxylate

methyl (3aS,8aS)-spiro[4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]dioxole-2,2'-cyclopentane]-1'-carboxylate (PubChem CID 14915664) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl (3aS,8aS)-spiro[4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]dioxole-2,2'-cyclopentane]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,8aS)-spiro[4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]dioxole-2,2'-cyclopentane]-1'-carboxylate
PubChem CID14915664
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namemethyl (3aS,8aS)-spiro[4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]dioxole-2,2'-cyclopentane]-1'-carboxylate
SMILESCOC(=O)C1CCCC12O[C@H]1CCCCC[C@@H]1O2
InChIInChI=1S/C14H22O4/c1-16-13(15)10-6-5-9-14(10)17-11-7-3-2-4-8-12(11)18-14/h10-12H,2-9H2,1H3/t10?,11-,12-/m0/s1
InChIKeyFUMBTLXQGNUKTH-RAMGSTBQSA-N
XLogP2.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3aS,8aS)-spiro[4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]dioxole-2,2'-cyclopentane]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,8aS)-spiro[4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]dioxole-2,2'-cyclopentane]-1'-carboxylate?
The IUPAC name of methyl (3aS,8aS)-spiro[4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]dioxole-2,2'-cyclopentane]-1'-carboxylate (CID 14915664) is methyl (3aS,8aS)-spiro[4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]dioxole-2,2'-cyclopentane]-1'-carboxylate.
What is the SMILES notation for methyl (3aS,8aS)-spiro[4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]dioxole-2,2'-cyclopentane]-1'-carboxylate?
The canonical SMILES for methyl (3aS,8aS)-spiro[4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]dioxole-2,2'-cyclopentane]-1'-carboxylate is COC(=O)C1CCCC12O[C@H]1CCCCC[C@@H]1O2.
What is the InChIKey of methyl (3aS,8aS)-spiro[4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]dioxole-2,2'-cyclopentane]-1'-carboxylate?
The InChIKey is FUMBTLXQGNUKTH-RAMGSTBQSA-N. The full InChI is InChI=1S/C14H22O4/c1-16-13(15)10-6-5-9-14(10)17-11-7-3-2-4-8-12(11)18-14/h10-12H,2-9H2,1H3/t10?,11-,12-/m0/s1.
What are the key properties of methyl (3aS,8aS)-spiro[4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]dioxole-2,2'-cyclopentane]-1'-carboxylate?
methyl (3aS,8aS)-spiro[4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]dioxole-2,2'-cyclopentane]-1'-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,8aS)-spiro[4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]dioxole-2,2'-cyclopentane]-1'-carboxylate is sourced from PubChem (CID 14915664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).