[(1S,2S,6S,7S,9S,11S)-9-hydroxy-1,2,6-trimethyl-8-methylidene-11-tricyclo[5.3.1.02,6]undecanyl] acetate

C17H26O3 — CID 11055014

IUPAC[(1S,2S,6S,7S,9S,11S)-9-hydroxy-1,2,6-trimethyl-8-methylidene-11-tricyclo[5.3.1.02,6]undecanyl] acetate
SMILESC=C1[C@@H](O)C[C@]2(C)[C@@H](OC(C)=O)[C@H]1[C@]1(C)CCC[C@@]12C
InChIInChI=1S/C17H26O3/c1-10-12(19)9-16(4)14(20-11(2)18)13(10)15(3)7-6-8-17(15,16)5/h12-14,19H,1,6-9H2,2-5H3/t12-,13-,14-,15-,16+,17-/m0/s1
InChIKeyCFIDXWRIKPLFPH-JNNCMOEMSA-N
MW278.39 g/mol
LogP3.07
Rot. Bonds1

About [(1S,2S,6S,7S,9S,11S)-9-hydroxy-1,2,6-trimethyl-8-methylidene-11-tricyclo[5.3.1.02,6]undecanyl] acetate

[(1S,2S,6S,7S,9S,11S)-9-hydroxy-1,2,6-trimethyl-8-methylidene-11-tricyclo[5.3.1.02,6]undecanyl] acetate (PubChem CID 11055014) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [(1S,2S,6S,7S,9S,11S)-9-hydroxy-1,2,6-trimethyl-8-methylidene-11-tricyclo[5.3.1.02,6]undecanyl] acetate.

Molecular Properties

Compound Name[(1S,2S,6S,7S,9S,11S)-9-hydroxy-1,2,6-trimethyl-8-methylidene-11-tricyclo[5.3.1.02,6]undecanyl] acetate
PubChem CID11055014
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[(1S,2S,6S,7S,9S,11S)-9-hydroxy-1,2,6-trimethyl-8-methylidene-11-tricyclo[5.3.1.02,6]undecanyl] acetate
SMILESC=C1[C@@H](O)C[C@]2(C)[C@@H](OC(C)=O)[C@H]1[C@]1(C)CCC[C@@]12C
InChIInChI=1S/C17H26O3/c1-10-12(19)9-16(4)14(20-11(2)18)13(10)15(3)7-6-8-17(15,16)5/h12-14,19H,1,6-9H2,2-5H3/t12-,13-,14-,15-,16+,17-/m0/s1
InChIKeyCFIDXWRIKPLFPH-JNNCMOEMSA-N
XLogP3.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.07
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

[5-acetyloxy-4,7-dihydroxy-9a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-8-methylidene-2-oxo-4,5,6,7,8a,9-hexahydro-1H-cyclopenta[f]azulen-9-yl] acetate
CID 163066593
[(2S,4R,5R,5aR,8S,9aR,10S,10aS)-4,5,10-triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-2-yl] acetate
CID 5321784
[(1'S,2S,2'R,6'S,9'R)-1',2',6'-trimethylspiro[oxirane-2,8'-tricyclo[5.3.1.02,6]undecane]-9'-yl] acetate
CID 91750175
[(2S,4R,5R,5aR,6R,8R,9aR,10S,10aS)-2,5,10-triacetyloxy-4,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-6-yl] acetate
CID 162982511
[(2R,5S,9R)-9-acetyloxy-2,5-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 163054061
[(3R,3aS,5aR,5bR,7R,7aR,9S,11aR,11bR,13R,13aR,13bS)-9,13-dihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-7-yl] acetate
CID 102258955
[(1S,2S,8S,10S)-2,6,6-trimethyl-9-methylidene-10-tricyclo[5.4.0.02,8]undecanyl] acetate
CID 91750194
(2,9,10-triacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl) acetate
CID 78146447
[(1S,2S,3S,5S,8S,10S,14S)-5,10,14-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 10643383
dimethyl (3aS,7aS)-3a,7a-dimethyl-3-methylidene-4-oxo-2,5,6,7-tetrahydroindene-1,1-dicarboxylate
CID 101411624
[(2S,4R,5R,5aR,8S,9aR,10aR)-4,5-diacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-2-yl] acetate
CID 101013016
[(1R,2R,3S,4R,5S,6S,8S,10R,11R,12R,15S)-3,4-diacetyloxy-2,8,11-trihydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-6-yl] acetate
CID 14866182

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6S,7S,9S,11S)-9-hydroxy-1,2,6-trimethyl-8-methylidene-11-tricyclo[5.3.1.02,6]undecanyl] acetate?
The IUPAC name of [(1S,2S,6S,7S,9S,11S)-9-hydroxy-1,2,6-trimethyl-8-methylidene-11-tricyclo[5.3.1.02,6]undecanyl] acetate (CID 11055014) is [(1S,2S,6S,7S,9S,11S)-9-hydroxy-1,2,6-trimethyl-8-methylidene-11-tricyclo[5.3.1.02,6]undecanyl] acetate.
What is the SMILES notation for [(1S,2S,6S,7S,9S,11S)-9-hydroxy-1,2,6-trimethyl-8-methylidene-11-tricyclo[5.3.1.02,6]undecanyl] acetate?
The canonical SMILES for [(1S,2S,6S,7S,9S,11S)-9-hydroxy-1,2,6-trimethyl-8-methylidene-11-tricyclo[5.3.1.02,6]undecanyl] acetate is C=C1[C@@H](O)C[C@]2(C)[C@@H](OC(C)=O)[C@H]1[C@]1(C)CCC[C@@]12C.
What is the InChIKey of [(1S,2S,6S,7S,9S,11S)-9-hydroxy-1,2,6-trimethyl-8-methylidene-11-tricyclo[5.3.1.02,6]undecanyl] acetate?
The InChIKey is CFIDXWRIKPLFPH-JNNCMOEMSA-N. The full InChI is InChI=1S/C17H26O3/c1-10-12(19)9-16(4)14(20-11(2)18)13(10)15(3)7-6-8-17(15,16)5/h12-14,19H,1,6-9H2,2-5H3/t12-,13-,14-,15-,16+,17-/m0/s1.
What are the key properties of [(1S,2S,6S,7S,9S,11S)-9-hydroxy-1,2,6-trimethyl-8-methylidene-11-tricyclo[5.3.1.02,6]undecanyl] acetate?
[(1S,2S,6S,7S,9S,11S)-9-hydroxy-1,2,6-trimethyl-8-methylidene-11-tricyclo[5.3.1.02,6]undecanyl] acetate has a molecular weight of 278.39 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6S,7S,9S,11S)-9-hydroxy-1,2,6-trimethyl-8-methylidene-11-tricyclo[5.3.1.02,6]undecanyl] acetate is sourced from PubChem (CID 11055014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).