methyl 6',7'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate

C23H32O5 — CID 78160131

IUPACmethyl 6',7'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate
SMILESCOC(=O)c1cc2c(c(O)c1O)OC1(C2)C(C)CCC2C(C)(C)CCCC21C
InChIInChI=1S/C23H32O5/c1-13-7-8-16-21(2,3)9-6-10-22(16,4)23(13)12-14-11-15(20(26)27-5)17(24)18(25)19(14)28-23/h11,13,16,24-25H,6-10,12H2,1-5H3
InChIKeyQOJXSCYJHFCUEV-UHFFFAOYSA-N
MW388.50 g/mol
LogP4.82
Rot. Bonds1

About methyl 6',7'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate

methyl 6',7'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate (PubChem CID 78160131) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is methyl 6',7'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate.

Molecular Properties

Compound Namemethyl 6',7'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate
PubChem CID78160131
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Namemethyl 6',7'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate
SMILESCOC(=O)c1cc2c(c(O)c1O)OC1(C2)C(C)CCC2C(C)(C)CCCC21C
InChIInChI=1S/C23H32O5/c1-13-7-8-16-21(2,3)9-6-10-22(16,4)23(13)12-14-11-15(20(26)27-5)17(24)18(25)19(14)28-23/h11,13,16,24-25H,6-10,12H2,1-5H3
InChIKeyQOJXSCYJHFCUEV-UHFFFAOYSA-N
XLogP4.82
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze methyl 6',7'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6',7'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate?
The IUPAC name of methyl 6',7'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate (CID 78160131) is methyl 6',7'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate.
What is the SMILES notation for methyl 6',7'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate?
The canonical SMILES for methyl 6',7'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate is COC(=O)c1cc2c(c(O)c1O)OC1(C2)C(C)CCC2C(C)(C)CCCC21C.
What is the InChIKey of methyl 6',7'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate?
The InChIKey is QOJXSCYJHFCUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O5/c1-13-7-8-16-21(2,3)9-6-10-22(16,4)23(13)12-14-11-15(20(26)27-5)17(24)18(25)19(14)28-23/h11,13,16,24-25H,6-10,12H2,1-5H3.
What are the key properties of methyl 6',7'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate?
methyl 6',7'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate has a molecular weight of 388.50 g/mol, XLogP of 4.82, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6',7'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate is sourced from PubChem (CID 78160131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).