methyl (1'S)-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate

C15H18O3 — CID 143977583

IUPACmethyl (1'S)-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate
SMILESCOC(=O)[C@H]1CCC12CCCc1ccc(O)cc12
InChIInChI=1S/C15H18O3/c1-18-14(17)12-6-8-15(12)7-2-3-10-4-5-11(16)9-13(10)15/h4-5,9,12,16H,2-3,6-8H2,1H3/t12-,15?/m1/s1
InChIKeyDBFIXLWETLUWIK-KEKZHRQWSA-N
MW246.31 g/mol
LogP2.55
Rot. Bonds1

About methyl (1'S)-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate

methyl (1'S)-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate (PubChem CID 143977583) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is methyl (1'S)-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (1'S)-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate
PubChem CID143977583
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Namemethyl (1'S)-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate
SMILESCOC(=O)[C@H]1CCC12CCCc1ccc(O)cc12
InChIInChI=1S/C15H18O3/c1-18-14(17)12-6-8-15(12)7-2-3-10-4-5-11(16)9-13(10)15/h4-5,9,12,16H,2-3,6-8H2,1H3/t12-,15?/m1/s1
InChIKeyDBFIXLWETLUWIK-KEKZHRQWSA-N
XLogP2.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1'S)-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate?
The IUPAC name of methyl (1'S)-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate (CID 143977583) is methyl (1'S)-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate.
What is the SMILES notation for methyl (1'S)-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate?
The canonical SMILES for methyl (1'S)-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate is COC(=O)[C@H]1CCC12CCCc1ccc(O)cc12.
What is the InChIKey of methyl (1'S)-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate?
The InChIKey is DBFIXLWETLUWIK-KEKZHRQWSA-N. The full InChI is InChI=1S/C15H18O3/c1-18-14(17)12-6-8-15(12)7-2-3-10-4-5-11(16)9-13(10)15/h4-5,9,12,16H,2-3,6-8H2,1H3/t12-,15?/m1/s1.
What are the key properties of methyl (1'S)-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate?
methyl (1'S)-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate has a molecular weight of 246.31 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'S)-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate is sourced from PubChem (CID 143977583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).