[(1S,2R,7R,8R,9S)-5-hydroxy-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undec-3-enyl] acetate

C17H26O3 — CID 162623230

IUPAC[(1S,2R,7R,8R,9S)-5-hydroxy-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undec-3-enyl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@@H]3CC[C@@]1(C)[C@]3(C)C=CC(O)C2(C)C
InChIInChI=1S/C17H26O3/c1-10(18)20-14-13-11-6-8-17(14,5)16(11,4)9-7-12(19)15(13,2)3/h7,9,11-14,19H,6,8H2,1-5H3/t11-,12?,13-,14+,16+,17+/m0/s1
InChIKeyRURVEHDQDPGQQP-PJPIWQBGSA-N
MW278.39 g/mol
LogP2.93
Rot. Bonds1

About [(1S,2R,7R,8R,9S)-5-hydroxy-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undec-3-enyl] acetate

[(1S,2R,7R,8R,9S)-5-hydroxy-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undec-3-enyl] acetate (PubChem CID 162623230) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [(1S,2R,7R,8R,9S)-5-hydroxy-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undec-3-enyl] acetate.

Molecular Properties

Compound Name[(1S,2R,7R,8R,9S)-5-hydroxy-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undec-3-enyl] acetate
PubChem CID162623230
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[(1S,2R,7R,8R,9S)-5-hydroxy-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undec-3-enyl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@@H]3CC[C@@]1(C)[C@]3(C)C=CC(O)C2(C)C
InChIInChI=1S/C17H26O3/c1-10(18)20-14-13-11-6-8-17(14,5)16(11,4)9-7-12(19)15(13,2)3/h7,9,11-14,19H,6,8H2,1-5H3/t11-,12?,13-,14+,16+,17+/m0/s1
InChIKeyRURVEHDQDPGQQP-PJPIWQBGSA-N
XLogP2.93
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 ≤ 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

[(1S,2R,7R,8R,9S)-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undec-3-enyl] acetate
CID 162623231
[(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 11246288
(3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-trimethylazanium
CID 56843023
[(1S,4R)-4-hydroxy-5,5-dimethylcyclopent-2-en-1-yl] acetate
CID 11095055
[(1S,2R,3R,5R,7R)-3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octan-2-yl] acetate
CID 23268321
[(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl] acetate
CID 10559066
(17-hydroxy-10,13,17-trimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 4003336
(4-acetyloxy-2-hydroxy-10-methoxy-1,5,9,12,12-pentamethyl-8-oxo-7-tetracyclo[7.6.0.03,7.011,13]pentadecanyl) benzoate
CID 162912901
[(1S,3R,4R,5S)-4,5-dihydroxy-3-methoxy-2,2-dimethylcyclopentyl] acetate
CID 11830916
(9-acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl) acetate
CID 162936655
[(3S,7S,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-7,17-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 87753000
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,7R,8R,9S)-5-hydroxy-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undec-3-enyl] acetate?
The IUPAC name of [(1S,2R,7R,8R,9S)-5-hydroxy-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undec-3-enyl] acetate (CID 162623230) is [(1S,2R,7R,8R,9S)-5-hydroxy-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undec-3-enyl] acetate.
What is the SMILES notation for [(1S,2R,7R,8R,9S)-5-hydroxy-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undec-3-enyl] acetate?
The canonical SMILES for [(1S,2R,7R,8R,9S)-5-hydroxy-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undec-3-enyl] acetate is CC(=O)O[C@@H]1[C@@H]2[C@@H]3CC[C@@]1(C)[C@]3(C)C=CC(O)C2(C)C.
What is the InChIKey of [(1S,2R,7R,8R,9S)-5-hydroxy-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undec-3-enyl] acetate?
The InChIKey is RURVEHDQDPGQQP-PJPIWQBGSA-N. The full InChI is InChI=1S/C17H26O3/c1-10(18)20-14-13-11-6-8-17(14,5)16(11,4)9-7-12(19)15(13,2)3/h7,9,11-14,19H,6,8H2,1-5H3/t11-,12?,13-,14+,16+,17+/m0/s1.
What are the key properties of [(1S,2R,7R,8R,9S)-5-hydroxy-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undec-3-enyl] acetate?
[(1S,2R,7R,8R,9S)-5-hydroxy-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undec-3-enyl] acetate has a molecular weight of 278.39 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 [(1S,2R,7R,8R,9S)-5-hydroxy-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undec-3-enyl] acetate is sourced from PubChem (CID 162623230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).