[(3R)-5-[(1S,2S,5S,7S,10S,11S)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate

C22H36O4 — CID 163089372

IUPAC[(3R)-5-[(1S,2S,5S,7S,10S,11S)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate
SMILESC=C(C)[C@@H](CC[C@@]1(C)CC[C@]2(C)O[C@H]2CC[C@](C)(O)[C@H]2C[C@@H]21)OC(C)=O
InChIInChI=1S/C22H36O4/c1-14(2)18(25-15(3)23)7-9-20(4)11-12-22(6)19(26-22)8-10-21(5,24)17-13-16(17)20/h16-19,24H,1,7-13H2,2-6H3/t16-,17-,18+,19-,20-,21-,22-/m0/s1
InChIKeyZCTJZPAETZSAKN-DVFOPUQSSA-N
MW364.53 g/mol
LogP4.40
Rot. Bonds5

About [(3R)-5-[(1S,2S,5S,7S,10S,11S)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate

[(3R)-5-[(1S,2S,5S,7S,10S,11S)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate (PubChem CID 163089372) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is [(3R)-5-[(1S,2S,5S,7S,10S,11S)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(3R)-5-[(1S,2S,5S,7S,10S,11S)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate
PubChem CID163089372
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name[(3R)-5-[(1S,2S,5S,7S,10S,11S)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate
SMILESC=C(C)[C@@H](CC[C@@]1(C)CC[C@]2(C)O[C@H]2CC[C@](C)(O)[C@H]2C[C@@H]21)OC(C)=O
InChIInChI=1S/C22H36O4/c1-14(2)18(25-15(3)23)7-9-20(4)11-12-22(6)19(26-22)8-10-21(5,24)17-13-16(17)20/h16-19,24H,1,7-13H2,2-6H3/t16-,17-,18+,19-,20-,21-,22-/m0/s1
InChIKeyZCTJZPAETZSAKN-DVFOPUQSSA-N
XLogP4.40
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3R)-5-[(1S,2S,5S,7S,10S,11S)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-5-[(1S,2S,5S,7S,10S,11S)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate?
The IUPAC name of [(3R)-5-[(1S,2S,5S,7S,10S,11S)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate (CID 163089372) is [(3R)-5-[(1S,2S,5S,7S,10S,11S)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate.
What is the SMILES notation for [(3R)-5-[(1S,2S,5S,7S,10S,11S)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate?
The canonical SMILES for [(3R)-5-[(1S,2S,5S,7S,10S,11S)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate is C=C(C)[C@@H](CC[C@@]1(C)CC[C@]2(C)O[C@H]2CC[C@](C)(O)[C@H]2C[C@@H]21)OC(C)=O.
What is the InChIKey of [(3R)-5-[(1S,2S,5S,7S,10S,11S)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate?
The InChIKey is ZCTJZPAETZSAKN-DVFOPUQSSA-N. The full InChI is InChI=1S/C22H36O4/c1-14(2)18(25-15(3)23)7-9-20(4)11-12-22(6)19(26-22)8-10-21(5,24)17-13-16(17)20/h16-19,24H,1,7-13H2,2-6H3/t16-,17-,18+,19-,20-,21-,22-/m0/s1.
What are the key properties of [(3R)-5-[(1S,2S,5S,7S,10S,11S)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate?
[(3R)-5-[(1S,2S,5S,7S,10S,11S)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate has a molecular weight of 364.53 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-[(1S,2S,5S,7S,10S,11S)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate is sourced from PubChem (CID 163089372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).