methyl (1R,2R,5R,6R,8R,9S)-9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undecane-6-carboxylate

C16H26O3 — CID 139089667

IUPACmethyl (1R,2R,5R,6R,8R,9S)-9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undecane-6-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2[C@H](O)C(C)(C)C[C@]23[C@H](C)CC[C@H]13
InChIInChI=1S/C16H26O3/c1-9-5-6-11-10(14(18)19-4)7-12-13(17)15(2,3)8-16(9,11)12/h9-13,17H,5-8H2,1-4H3/t9-,10-,11-,12+,13+,16-/m1/s1
InChIKeyIPJSCUCWUKBIRM-XSRRWHFTSA-N
MW266.38 g/mol
LogP2.62
Rot. Bonds1

About methyl (1R,2R,5R,6R,8R,9S)-9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undecane-6-carboxylate

methyl (1R,2R,5R,6R,8R,9S)-9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undecane-6-carboxylate (PubChem CID 139089667) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is methyl (1R,2R,5R,6R,8R,9S)-9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undecane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,5R,6R,8R,9S)-9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undecane-6-carboxylate
PubChem CID139089667
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Namemethyl (1R,2R,5R,6R,8R,9S)-9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undecane-6-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2[C@H](O)C(C)(C)C[C@]23[C@H](C)CC[C@H]13
InChIInChI=1S/C16H26O3/c1-9-5-6-11-10(14(18)19-4)7-12-13(17)15(2,3)8-16(9,11)12/h9-13,17H,5-8H2,1-4H3/t9-,10-,11-,12+,13+,16-/m1/s1
InChIKeyIPJSCUCWUKBIRM-XSRRWHFTSA-N
XLogP2.62
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 ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (1R,2R,5R,6R,8R,9S)-9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undecane-6-carboxylate with MolForge

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Related Compounds

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Hirsutuminoid I
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Tricyclo[6.3.0.0(1,5)]undecan-10-one, 4-hydroxy-5,9-dimethyl-
CID 592091
(1S,5S,8S)-10-hydroxy-3,3,5-trimethyltricyclo[6.3.0.01,5]undecan-2-one
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[(3R,3aR,3bR,4R,6aS,7aS)-3,3a,5,5-tetramethyl-2-oxo-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-4-yl] acetate
CID 56590832
(5S,8S)-10-hydroxy-3,3,5-trimethyltricyclo[6.3.0.01,5]undecan-2-one
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methyl (3aS,3bS,4R,5R,6aR,7R,7aS)-3b-hydroxy-3,3,4,7-tetramethyl-2,3a,4,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylate
CID 139254445
(3aR,6aS)-5-hydroxy-4,4-dimethyltetrahydro-1H,4H-3a,6a-propanopentalen-1-one
CID 162786825
Ethyl 2-(3-hydroxy-2,2,4-trimethylcyclopentyl)acetate
CID 262813
(3aR,3bR,6aS,7R,7aR)-7-hydroxy-3a,3b,7a-trimethyl-2,3,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-one
CID 10353518

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,5R,6R,8R,9S)-9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undecane-6-carboxylate?
The IUPAC name of methyl (1R,2R,5R,6R,8R,9S)-9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undecane-6-carboxylate (CID 139089667) is methyl (1R,2R,5R,6R,8R,9S)-9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undecane-6-carboxylate.
What is the SMILES notation for methyl (1R,2R,5R,6R,8R,9S)-9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undecane-6-carboxylate?
The canonical SMILES for methyl (1R,2R,5R,6R,8R,9S)-9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undecane-6-carboxylate is COC(=O)[C@@H]1C[C@H]2[C@H](O)C(C)(C)C[C@]23[C@H](C)CC[C@H]13.
What is the InChIKey of methyl (1R,2R,5R,6R,8R,9S)-9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undecane-6-carboxylate?
The InChIKey is IPJSCUCWUKBIRM-XSRRWHFTSA-N. The full InChI is InChI=1S/C16H26O3/c1-9-5-6-11-10(14(18)19-4)7-12-13(17)15(2,3)8-16(9,11)12/h9-13,17H,5-8H2,1-4H3/t9-,10-,11-,12+,13+,16-/m1/s1.
What are the key properties of methyl (1R,2R,5R,6R,8R,9S)-9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undecane-6-carboxylate?
methyl (1R,2R,5R,6R,8R,9S)-9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undecane-6-carboxylate has a molecular weight of 266.38 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,5R,6R,8R,9S)-9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undecane-6-carboxylate is sourced from PubChem (CID 139089667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).