methyl (1R,2S,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate

C16H26O3 — CID 139206410

IUPACmethyl (1R,2S,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)[C@@H]2CC[C@H](O)C(C)(C)C2=CC[C@@H]1C
InChIInChI=1S/C16H26O3/c1-10-6-7-11-12(16(10,4)14(18)19-5)8-9-13(17)15(11,2)3/h7,10,12-13,17H,6,8-9H2,1-5H3/t10-,12+,13-,16+/m0/s1
InChIKeyCLQWZNYSKXNDAT-YPHNTLSLSA-N
MW266.38 g/mol
LogP2.93
Rot. Bonds1

About methyl (1R,2S,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate

methyl (1R,2S,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate (PubChem CID 139206410) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is methyl (1R,2S,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
PubChem CID139206410
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Namemethyl (1R,2S,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)[C@@H]2CC[C@H](O)C(C)(C)C2=CC[C@@H]1C
InChIInChI=1S/C16H26O3/c1-10-6-7-11-12(16(10,4)14(18)19-5)8-9-13(17)15(11,2)3/h7,10,12-13,17H,6,8-9H2,1-5H3/t10-,12+,13-,16+/m0/s1
InChIKeyCLQWZNYSKXNDAT-YPHNTLSLSA-N
XLogP2.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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beta-Elemolic acid
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Etiocholenic acid
CID 112104
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CID 482787

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
The IUPAC name of methyl (1R,2S,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate (CID 139206410) is methyl (1R,2S,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl (1R,2S,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate is COC(=O)[C@@]1(C)[C@@H]2CC[C@H](O)C(C)(C)C2=CC[C@@H]1C.
What is the InChIKey of methyl (1R,2S,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
The InChIKey is CLQWZNYSKXNDAT-YPHNTLSLSA-N. The full InChI is InChI=1S/C16H26O3/c1-10-6-7-11-12(16(10,4)14(18)19-5)8-9-13(17)15(11,2)3/h7,10,12-13,17H,6,8-9H2,1-5H3/t10-,12+,13-,16+/m0/s1.
What are the key properties of methyl (1R,2S,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
methyl (1R,2S,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate has a molecular weight of 266.38 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate is sourced from PubChem (CID 139206410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).