methyl (2R,3'R,6'S)-3'-hydroxy-2',2',6'-trimethylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate

C18H24O4 — CID 44567192

IUPACmethyl (2R,3'R,6'S)-3'-hydroxy-2',2',6'-trimethylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C[C@@]1(O2)[C@@H](C)CC[C@@H](O)C1(C)C
InChIInChI=1S/C18H24O4/c1-11-5-8-15(19)17(2,3)18(11)10-13-9-12(16(20)21-4)6-7-14(13)22-18/h6-7,9,11,15,19H,5,8,10H2,1-4H3/t11-,15+,18+/m0/s1
InChIKeyBGEVVKDFAMDZGO-BKGUAONASA-N
MW304.39 g/mol
LogP2.96
Rot. Bonds1

About methyl (2R,3'R,6'S)-3'-hydroxy-2',2',6'-trimethylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate

methyl (2R,3'R,6'S)-3'-hydroxy-2',2',6'-trimethylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate (PubChem CID 44567192) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl (2R,3'R,6'S)-3'-hydroxy-2',2',6'-trimethylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3'R,6'S)-3'-hydroxy-2',2',6'-trimethylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate
PubChem CID44567192
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Namemethyl (2R,3'R,6'S)-3'-hydroxy-2',2',6'-trimethylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C[C@@]1(O2)[C@@H](C)CC[C@@H](O)C1(C)C
InChIInChI=1S/C18H24O4/c1-11-5-8-15(19)17(2,3)18(11)10-13-9-12(16(20)21-4)6-7-14(13)22-18/h6-7,9,11,15,19H,5,8,10H2,1-4H3/t11-,15+,18+/m0/s1
InChIKeyBGEVVKDFAMDZGO-BKGUAONASA-N
XLogP2.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3'R,6'S)-3'-hydroxy-2',2',6'-trimethylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate?
The IUPAC name of methyl (2R,3'R,6'S)-3'-hydroxy-2',2',6'-trimethylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate (CID 44567192) is methyl (2R,3'R,6'S)-3'-hydroxy-2',2',6'-trimethylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate.
What is the SMILES notation for methyl (2R,3'R,6'S)-3'-hydroxy-2',2',6'-trimethylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate?
The canonical SMILES for methyl (2R,3'R,6'S)-3'-hydroxy-2',2',6'-trimethylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate is COC(=O)c1ccc2c(c1)C[C@@]1(O2)[C@@H](C)CC[C@@H](O)C1(C)C.
What is the InChIKey of methyl (2R,3'R,6'S)-3'-hydroxy-2',2',6'-trimethylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate?
The InChIKey is BGEVVKDFAMDZGO-BKGUAONASA-N. The full InChI is InChI=1S/C18H24O4/c1-11-5-8-15(19)17(2,3)18(11)10-13-9-12(16(20)21-4)6-7-14(13)22-18/h6-7,9,11,15,19H,5,8,10H2,1-4H3/t11-,15+,18+/m0/s1.
What are the key properties of methyl (2R,3'R,6'S)-3'-hydroxy-2',2',6'-trimethylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate?
methyl (2R,3'R,6'S)-3'-hydroxy-2',2',6'-trimethylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3'R,6'S)-3'-hydroxy-2',2',6'-trimethylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate is sourced from PubChem (CID 44567192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).