[(1R,2E,4S,5R,6R,10S)-4,6-diacetyloxy-3,11,11-trimethyl-7-methylidene-5-bicyclo[8.1.0]undec-2-enyl] acetate

C21H30O6 — CID 156012411

IUPAC[(1R,2E,4S,5R,6R,10S)-4,6-diacetyloxy-3,11,11-trimethyl-7-methylidene-5-bicyclo[8.1.0]undec-2-enyl] acetate
SMILESC/C/1=C\[C@@H]2[C@@H](C2(C)C)CCC(=C)[C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChIInChI=1S/C21H30O6/c1-11-8-9-16-17(21(16,6)7)10-12(2)19(26-14(4)23)20(27-15(5)24)18(11)25-13(3)22/h10,16-20H,1,8-9H2,2-7H3/b12-10+/t16-,17+,18+,19-,20+/m0/s1
InChIKeyXLLDUOVKRYWTKD-HQFZKZOTSA-N
MW378.50 g/mol
LogP2.70
Rot. Bonds6

About [(1R,2E,4S,5R,6R,10S)-4,6-diacetyloxy-3,11,11-trimethyl-7-methylidene-5-bicyclo[8.1.0]undec-2-enyl] acetate

[(1R,2E,4S,5R,6R,10S)-4,6-diacetyloxy-3,11,11-trimethyl-7-methylidene-5-bicyclo[8.1.0]undec-2-enyl] acetate (PubChem CID 156012411) has the molecular formula C21H30O6 and a molecular weight of 378.50 g/mol. Its IUPAC name is [(1R,2E,4S,5R,6R,10S)-4,6-diacetyloxy-3,11,11-trimethyl-7-methylidene-5-bicyclo[8.1.0]undec-2-enyl] acetate.

Molecular Properties

Compound Name[(1R,2E,4S,5R,6R,10S)-4,6-diacetyloxy-3,11,11-trimethyl-7-methylidene-5-bicyclo[8.1.0]undec-2-enyl] acetate
PubChem CID156012411
Molecular FormulaC21H30O6
Molecular Weight378.50 g/mol
Exact Mass378.20
IUPAC Name[(1R,2E,4S,5R,6R,10S)-4,6-diacetyloxy-3,11,11-trimethyl-7-methylidene-5-bicyclo[8.1.0]undec-2-enyl] acetate
SMILESC/C/1=C\[C@@H]2[C@@H](C2(C)C)CCC(=C)[C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChIInChI=1S/C21H30O6/c1-11-8-9-16-17(21(16,6)7)10-12(2)19(26-14(4)23)20(27-15(5)24)18(11)25-13(3)22/h10,16-20H,1,8-9H2,2-7H3/b12-10+/t16-,17+,18+,19-,20+/m0/s1
InChIKeyXLLDUOVKRYWTKD-HQFZKZOTSA-N
XLogP2.70
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity674

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2E,4S,5R,6R,10S)-4,6-diacetyloxy-3,11,11-trimethyl-7-methylidene-5-bicyclo[8.1.0]undec-2-enyl] acetate with MolForge

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Related Compounds

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Brianthein W
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[(4S,4aS,5Z,7S,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate
CID 16742794
[(4S,4aS,5E,7R,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate
CID 16742795
[(1R,2E,4S,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] acetate
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[(1R,2E,4R,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] acetate
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Frequently Asked Questions

What is the IUPAC name of [(1R,2E,4S,5R,6R,10S)-4,6-diacetyloxy-3,11,11-trimethyl-7-methylidene-5-bicyclo[8.1.0]undec-2-enyl] acetate?
The IUPAC name of [(1R,2E,4S,5R,6R,10S)-4,6-diacetyloxy-3,11,11-trimethyl-7-methylidene-5-bicyclo[8.1.0]undec-2-enyl] acetate (CID 156012411) is [(1R,2E,4S,5R,6R,10S)-4,6-diacetyloxy-3,11,11-trimethyl-7-methylidene-5-bicyclo[8.1.0]undec-2-enyl] acetate.
What is the SMILES notation for [(1R,2E,4S,5R,6R,10S)-4,6-diacetyloxy-3,11,11-trimethyl-7-methylidene-5-bicyclo[8.1.0]undec-2-enyl] acetate?
The canonical SMILES for [(1R,2E,4S,5R,6R,10S)-4,6-diacetyloxy-3,11,11-trimethyl-7-methylidene-5-bicyclo[8.1.0]undec-2-enyl] acetate is C/C/1=C\[C@@H]2[C@@H](C2(C)C)CCC(=C)[C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C.
What is the InChIKey of [(1R,2E,4S,5R,6R,10S)-4,6-diacetyloxy-3,11,11-trimethyl-7-methylidene-5-bicyclo[8.1.0]undec-2-enyl] acetate?
The InChIKey is XLLDUOVKRYWTKD-HQFZKZOTSA-N. The full InChI is InChI=1S/C21H30O6/c1-11-8-9-16-17(21(16,6)7)10-12(2)19(26-14(4)23)20(27-15(5)24)18(11)25-13(3)22/h10,16-20H,1,8-9H2,2-7H3/b12-10+/t16-,17+,18+,19-,20+/m0/s1.
What are the key properties of [(1R,2E,4S,5R,6R,10S)-4,6-diacetyloxy-3,11,11-trimethyl-7-methylidene-5-bicyclo[8.1.0]undec-2-enyl] acetate?
[(1R,2E,4S,5R,6R,10S)-4,6-diacetyloxy-3,11,11-trimethyl-7-methylidene-5-bicyclo[8.1.0]undec-2-enyl] acetate has a molecular weight of 378.50 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2E,4S,5R,6R,10S)-4,6-diacetyloxy-3,11,11-trimethyl-7-methylidene-5-bicyclo[8.1.0]undec-2-enyl] acetate is sourced from PubChem (CID 156012411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).