methyl (1'S,5R)-3-hydroxyspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,2'-cyclopropane]-1'-carboxylate

C15H18O3 — CID 143977595

IUPACmethyl (1'S,5R)-3-hydroxyspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,2'-cyclopropane]-1'-carboxylate
SMILESCOC(=O)[C@H]1C[C@]12CCCCc1ccc(O)cc12
InChIInChI=1S/C15H18O3/c1-18-14(17)13-9-15(13)7-3-2-4-10-5-6-11(16)8-12(10)15/h5-6,8,13,16H,2-4,7,9H2,1H3/t13-,15+/m1/s1
InChIKeyQJEQFCXVZAXLNX-HIFRSBDPSA-N
MW246.31 g/mol
LogP2.55
Rot. Bonds1

About methyl (1'S,5R)-3-hydroxyspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,2'-cyclopropane]-1'-carboxylate

methyl (1'S,5R)-3-hydroxyspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,2'-cyclopropane]-1'-carboxylate (PubChem CID 143977595) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is methyl (1'S,5R)-3-hydroxyspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,2'-cyclopropane]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (1'S,5R)-3-hydroxyspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,2'-cyclopropane]-1'-carboxylate
PubChem CID143977595
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Namemethyl (1'S,5R)-3-hydroxyspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,2'-cyclopropane]-1'-carboxylate
SMILESCOC(=O)[C@H]1C[C@]12CCCCc1ccc(O)cc12
InChIInChI=1S/C15H18O3/c1-18-14(17)13-9-15(13)7-3-2-4-10-5-6-11(16)8-12(10)15/h5-6,8,13,16H,2-4,7,9H2,1H3/t13-,15+/m1/s1
InChIKeyQJEQFCXVZAXLNX-HIFRSBDPSA-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

Analyze methyl (1'S,5R)-3-hydroxyspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,2'-cyclopropane]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1'S,5R)-3-hydroxyspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,2'-cyclopropane]-1'-carboxylate?
The IUPAC name of methyl (1'S,5R)-3-hydroxyspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,2'-cyclopropane]-1'-carboxylate (CID 143977595) is methyl (1'S,5R)-3-hydroxyspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,2'-cyclopropane]-1'-carboxylate.
What is the SMILES notation for methyl (1'S,5R)-3-hydroxyspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,2'-cyclopropane]-1'-carboxylate?
The canonical SMILES for methyl (1'S,5R)-3-hydroxyspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,2'-cyclopropane]-1'-carboxylate is COC(=O)[C@H]1C[C@]12CCCCc1ccc(O)cc12.
What is the InChIKey of methyl (1'S,5R)-3-hydroxyspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,2'-cyclopropane]-1'-carboxylate?
The InChIKey is QJEQFCXVZAXLNX-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H18O3/c1-18-14(17)13-9-15(13)7-3-2-4-10-5-6-11(16)8-12(10)15/h5-6,8,13,16H,2-4,7,9H2,1H3/t13-,15+/m1/s1.
What are the key properties of methyl (1'S,5R)-3-hydroxyspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,2'-cyclopropane]-1'-carboxylate?
methyl (1'S,5R)-3-hydroxyspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,2'-cyclopropane]-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,5R)-3-hydroxyspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,2'-cyclopropane]-1'-carboxylate is sourced from PubChem (CID 143977595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).