methyl 2'-propan-2-ylspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,3'-oxirane]-2'-carboxylate

C17H22O3 — CID 79298542

IUPACmethyl 2'-propan-2-ylspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,3'-oxirane]-2'-carboxylate
SMILESCOC(=O)C1(C(C)C)OC12CCCCc1ccccc12
InChIInChI=1S/C17H22O3/c1-12(2)17(15(18)19-3)16(20-17)11-7-6-9-13-8-4-5-10-14(13)16/h4-5,8,10,12H,6-7,9,11H2,1-3H3
InChIKeyFRRQKAYHCRNYNT-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.21
Rot. Bonds2

About methyl 2'-propan-2-ylspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,3'-oxirane]-2'-carboxylate

methyl 2'-propan-2-ylspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,3'-oxirane]-2'-carboxylate (PubChem CID 79298542) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is methyl 2'-propan-2-ylspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,3'-oxirane]-2'-carboxylate.

Molecular Properties

Compound Namemethyl 2'-propan-2-ylspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,3'-oxirane]-2'-carboxylate
PubChem CID79298542
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Namemethyl 2'-propan-2-ylspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,3'-oxirane]-2'-carboxylate
SMILESCOC(=O)C1(C(C)C)OC12CCCCc1ccccc12
InChIInChI=1S/C17H22O3/c1-12(2)17(15(18)19-3)16(20-17)11-7-6-9-13-8-4-5-10-14(13)16/h4-5,8,10,12H,6-7,9,11H2,1-3H3
InChIKeyFRRQKAYHCRNYNT-UHFFFAOYSA-N
XLogP3.21
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2'-propan-2-ylspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,3'-oxirane]-2'-carboxylate?
The IUPAC name of methyl 2'-propan-2-ylspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,3'-oxirane]-2'-carboxylate (CID 79298542) is methyl 2'-propan-2-ylspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,3'-oxirane]-2'-carboxylate.
What is the SMILES notation for methyl 2'-propan-2-ylspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,3'-oxirane]-2'-carboxylate?
The canonical SMILES for methyl 2'-propan-2-ylspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,3'-oxirane]-2'-carboxylate is COC(=O)C1(C(C)C)OC12CCCCc1ccccc12.
What is the InChIKey of methyl 2'-propan-2-ylspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,3'-oxirane]-2'-carboxylate?
The InChIKey is FRRQKAYHCRNYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-12(2)17(15(18)19-3)16(20-17)11-7-6-9-13-8-4-5-10-14(13)16/h4-5,8,10,12H,6-7,9,11H2,1-3H3.
What are the key properties of methyl 2'-propan-2-ylspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,3'-oxirane]-2'-carboxylate?
methyl 2'-propan-2-ylspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,3'-oxirane]-2'-carboxylate has a molecular weight of 274.36 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2'-propan-2-ylspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,3'-oxirane]-2'-carboxylate is sourced from PubChem (CID 79298542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).