[(1R,2S,5R,7S,10E,13S)-1,5,10-trimethyl-13-propan-2-yl-6,16-dioxatricyclo[11.2.1.05,7]hexadec-10-en-2-yl] acetate

C22H36O4 — CID 134143020

IUPAC[(1R,2S,5R,7S,10E,13S)-1,5,10-trimethyl-13-propan-2-yl-6,16-dioxatricyclo[11.2.1.05,7]hexadec-10-en-2-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)O[C@H]2CC/C(C)=C/C[C@]2(C(C)C)CC[C@@]1(C)O2
InChIInChI=1S/C22H36O4/c1-15(2)22-12-9-16(3)7-8-19-20(5,25-19)11-10-18(24-17(4)23)21(6,26-22)13-14-22/h9,15,18-19H,7-8,10-14H2,1-6H3/b16-9+/t18-,19-,20+,21+,22+/m0/s1
InChIKeyQYKARXZAAXHOJT-BKBTXCQASA-N
MW364.53 g/mol
LogP4.95
Rot. Bonds2

About [(1R,2S,5R,7S,10E,13S)-1,5,10-trimethyl-13-propan-2-yl-6,16-dioxatricyclo[11.2.1.05,7]hexadec-10-en-2-yl] acetate

[(1R,2S,5R,7S,10E,13S)-1,5,10-trimethyl-13-propan-2-yl-6,16-dioxatricyclo[11.2.1.05,7]hexadec-10-en-2-yl] acetate (PubChem CID 134143020) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is [(1R,2S,5R,7S,10E,13S)-1,5,10-trimethyl-13-propan-2-yl-6,16-dioxatricyclo[11.2.1.05,7]hexadec-10-en-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,5R,7S,10E,13S)-1,5,10-trimethyl-13-propan-2-yl-6,16-dioxatricyclo[11.2.1.05,7]hexadec-10-en-2-yl] acetate
PubChem CID134143020
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name[(1R,2S,5R,7S,10E,13S)-1,5,10-trimethyl-13-propan-2-yl-6,16-dioxatricyclo[11.2.1.05,7]hexadec-10-en-2-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)O[C@H]2CC/C(C)=C/C[C@]2(C(C)C)CC[C@@]1(C)O2
InChIInChI=1S/C22H36O4/c1-15(2)22-12-9-16(3)7-8-19-20(5,25-19)11-10-18(24-17(4)23)21(6,26-22)13-14-22/h9,15,18-19H,7-8,10-14H2,1-6H3/b16-9+/t18-,19-,20+,21+,22+/m0/s1
InChIKeyQYKARXZAAXHOJT-BKBTXCQASA-N
XLogP4.95
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.95
H-Bond Donors ≤ 50
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 [(1R,2S,5R,7S,10E,13S)-1,5,10-trimethyl-13-propan-2-yl-6,16-dioxatricyclo[11.2.1.05,7]hexadec-10-en-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Incensole acetate
CID 53386731
11-Oxabicyclo(8.1.0)undec-6-ene-2,4-diol, 6,10-dimethyl-3-(1-methylethyl)-, diacetate, (1S,2R,3R,4S,6E,10S)-
CID 13559439
[(1S,2S,3R,4R,7R,8S,10E,14R)-14-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,14-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-4-yl] acetate
CID 14462938
Cladiellin
CID 44566634
[(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] nonanoate
CID 134134277
[(1S,3R,5S,8E,12S,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-12-yl] acetate
CID 134152352
calicophirin B
CID 23427154
[(1R,4E,7R,8S,9S,10R)-7,9-diacetyloxy-1-methyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-5-yl]methyl acetate
CID 44575372
[(1R,3aS,4R,5R,8aR)-1,4-diacetyloxy-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-5-yl] acetate
CID 101715621
(1,5,9-Trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl) acetate
CID 73755086
[(1S,2R,3R,4S,6E,10R)-2-acetyloxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate
CID 5281533
Ophirin
CID 11317186

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R,7S,10E,13S)-1,5,10-trimethyl-13-propan-2-yl-6,16-dioxatricyclo[11.2.1.05,7]hexadec-10-en-2-yl] acetate?
The IUPAC name of [(1R,2S,5R,7S,10E,13S)-1,5,10-trimethyl-13-propan-2-yl-6,16-dioxatricyclo[11.2.1.05,7]hexadec-10-en-2-yl] acetate (CID 134143020) is [(1R,2S,5R,7S,10E,13S)-1,5,10-trimethyl-13-propan-2-yl-6,16-dioxatricyclo[11.2.1.05,7]hexadec-10-en-2-yl] acetate.
What is the SMILES notation for [(1R,2S,5R,7S,10E,13S)-1,5,10-trimethyl-13-propan-2-yl-6,16-dioxatricyclo[11.2.1.05,7]hexadec-10-en-2-yl] acetate?
The canonical SMILES for [(1R,2S,5R,7S,10E,13S)-1,5,10-trimethyl-13-propan-2-yl-6,16-dioxatricyclo[11.2.1.05,7]hexadec-10-en-2-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)O[C@H]2CC/C(C)=C/C[C@]2(C(C)C)CC[C@@]1(C)O2.
What is the InChIKey of [(1R,2S,5R,7S,10E,13S)-1,5,10-trimethyl-13-propan-2-yl-6,16-dioxatricyclo[11.2.1.05,7]hexadec-10-en-2-yl] acetate?
The InChIKey is QYKARXZAAXHOJT-BKBTXCQASA-N. The full InChI is InChI=1S/C22H36O4/c1-15(2)22-12-9-16(3)7-8-19-20(5,25-19)11-10-18(24-17(4)23)21(6,26-22)13-14-22/h9,15,18-19H,7-8,10-14H2,1-6H3/b16-9+/t18-,19-,20+,21+,22+/m0/s1.
What are the key properties of [(1R,2S,5R,7S,10E,13S)-1,5,10-trimethyl-13-propan-2-yl-6,16-dioxatricyclo[11.2.1.05,7]hexadec-10-en-2-yl] acetate?
[(1R,2S,5R,7S,10E,13S)-1,5,10-trimethyl-13-propan-2-yl-6,16-dioxatricyclo[11.2.1.05,7]hexadec-10-en-2-yl] acetate has a molecular weight of 364.53 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R,7S,10E,13S)-1,5,10-trimethyl-13-propan-2-yl-6,16-dioxatricyclo[11.2.1.05,7]hexadec-10-en-2-yl] acetate is sourced from PubChem (CID 134143020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).