ethyl (1S,3aS,7aR)-spiro[1,3,3a,4,7,7a-hexahydroindene-2,2'-1,3-dioxolane]-1-carboxylate

C14H20O4 — CID 10753307

IUPACethyl (1S,3aS,7aR)-spiro[1,3,3a,4,7,7a-hexahydroindene-2,2'-1,3-dioxolane]-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2CC=CC[C@H]2CC12OCCO2
InChIInChI=1S/C14H20O4/c1-2-16-13(15)12-11-6-4-3-5-10(11)9-14(12)17-7-8-18-14/h3-4,10-12H,2,5-9H2,1H3/t10-,11+,12+/m0/s1
InChIKeyZNCMFDIGOOTVDZ-QJPTWQEYSA-N
MW252.31 g/mol
LogP1.89
Rot. Bonds2

About ethyl (1S,3aS,7aR)-spiro[1,3,3a,4,7,7a-hexahydroindene-2,2'-1,3-dioxolane]-1-carboxylate

ethyl (1S,3aS,7aR)-spiro[1,3,3a,4,7,7a-hexahydroindene-2,2'-1,3-dioxolane]-1-carboxylate (PubChem CID 10753307) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl (1S,3aS,7aR)-spiro[1,3,3a,4,7,7a-hexahydroindene-2,2'-1,3-dioxolane]-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3aS,7aR)-spiro[1,3,3a,4,7,7a-hexahydroindene-2,2'-1,3-dioxolane]-1-carboxylate
PubChem CID10753307
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nameethyl (1S,3aS,7aR)-spiro[1,3,3a,4,7,7a-hexahydroindene-2,2'-1,3-dioxolane]-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2CC=CC[C@H]2CC12OCCO2
InChIInChI=1S/C14H20O4/c1-2-16-13(15)12-11-6-4-3-5-10(11)9-14(12)17-7-8-18-14/h3-4,10-12H,2,5-9H2,1H3/t10-,11+,12+/m0/s1
InChIKeyZNCMFDIGOOTVDZ-QJPTWQEYSA-N
XLogP1.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3aS,7aR)-spiro[1,3,3a,4,7,7a-hexahydroindene-2,2'-1,3-dioxolane]-1-carboxylate?
The IUPAC name of ethyl (1S,3aS,7aR)-spiro[1,3,3a,4,7,7a-hexahydroindene-2,2'-1,3-dioxolane]-1-carboxylate (CID 10753307) is ethyl (1S,3aS,7aR)-spiro[1,3,3a,4,7,7a-hexahydroindene-2,2'-1,3-dioxolane]-1-carboxylate.
What is the SMILES notation for ethyl (1S,3aS,7aR)-spiro[1,3,3a,4,7,7a-hexahydroindene-2,2'-1,3-dioxolane]-1-carboxylate?
The canonical SMILES for ethyl (1S,3aS,7aR)-spiro[1,3,3a,4,7,7a-hexahydroindene-2,2'-1,3-dioxolane]-1-carboxylate is CCOC(=O)[C@H]1[C@@H]2CC=CC[C@H]2CC12OCCO2.
What is the InChIKey of ethyl (1S,3aS,7aR)-spiro[1,3,3a,4,7,7a-hexahydroindene-2,2'-1,3-dioxolane]-1-carboxylate?
The InChIKey is ZNCMFDIGOOTVDZ-QJPTWQEYSA-N. The full InChI is InChI=1S/C14H20O4/c1-2-16-13(15)12-11-6-4-3-5-10(11)9-14(12)17-7-8-18-14/h3-4,10-12H,2,5-9H2,1H3/t10-,11+,12+/m0/s1.
What are the key properties of ethyl (1S,3aS,7aR)-spiro[1,3,3a,4,7,7a-hexahydroindene-2,2'-1,3-dioxolane]-1-carboxylate?
ethyl (1S,3aS,7aR)-spiro[1,3,3a,4,7,7a-hexahydroindene-2,2'-1,3-dioxolane]-1-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3aS,7aR)-spiro[1,3,3a,4,7,7a-hexahydroindene-2,2'-1,3-dioxolane]-1-carboxylate is sourced from PubChem (CID 10753307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).