[(1R,2S,3S,4R,8S)-2,4-diacetyloxy-7,10,10-trimethyl-5-oxo-3-tricyclo[6.3.0.03,6]undec-6-enyl]methyl acetate

C21H28O7 — CID 10524551

IUPAC[(1R,2S,3S,4R,8S)-2,4-diacetyloxy-7,10,10-trimethyl-5-oxo-3-tricyclo[6.3.0.03,6]undec-6-enyl]methyl acetate
SMILESCC(=O)OC[C@@]12C(=C(C)[C@H]3CC(C)(C)C[C@H]3[C@@H]1OC(C)=O)C(=O)[C@@H]2OC(C)=O
InChIInChI=1S/C21H28O7/c1-10-14-7-20(5,6)8-15(14)18(27-12(3)23)21(9-26-11(2)22)16(10)17(25)19(21)28-13(4)24/h14-15,18-19H,7-9H2,1-6H3/t14-,15-,18+,19+,21-/m1/s1
InChIKeyVTLLLOFWVICTFH-QPZFVJPBSA-N
MW392.45 g/mol
LogP2.36
Rot. Bonds4

About [(1R,2S,3S,4R,8S)-2,4-diacetyloxy-7,10,10-trimethyl-5-oxo-3-tricyclo[6.3.0.03,6]undec-6-enyl]methyl acetate

[(1R,2S,3S,4R,8S)-2,4-diacetyloxy-7,10,10-trimethyl-5-oxo-3-tricyclo[6.3.0.03,6]undec-6-enyl]methyl acetate (PubChem CID 10524551) has the molecular formula C21H28O7 and a molecular weight of 392.45 g/mol. Its IUPAC name is [(1R,2S,3S,4R,8S)-2,4-diacetyloxy-7,10,10-trimethyl-5-oxo-3-tricyclo[6.3.0.03,6]undec-6-enyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S,3S,4R,8S)-2,4-diacetyloxy-7,10,10-trimethyl-5-oxo-3-tricyclo[6.3.0.03,6]undec-6-enyl]methyl acetate
PubChem CID10524551
Molecular FormulaC21H28O7
Molecular Weight392.45 g/mol
Exact Mass392.18
IUPAC Name[(1R,2S,3S,4R,8S)-2,4-diacetyloxy-7,10,10-trimethyl-5-oxo-3-tricyclo[6.3.0.03,6]undec-6-enyl]methyl acetate
SMILESCC(=O)OC[C@@]12C(=C(C)[C@H]3CC(C)(C)C[C@H]3[C@@H]1OC(C)=O)C(=O)[C@@H]2OC(C)=O
InChIInChI=1S/C21H28O7/c1-10-14-7-20(5,6)8-15(14)18(27-12(3)23)21(9-26-11(2)22)16(10)17(25)19(21)28-13(4)24/h14-15,18-19H,7-9H2,1-6H3/t14-,15-,18+,19+,21-/m1/s1
InChIKeyVTLLLOFWVICTFH-QPZFVJPBSA-N
XLogP2.36
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2S,3S,4R,8S)-2,4-diacetyloxy-7,10,10-trimethyl-5-oxo-3-tricyclo[6.3.0.03,6]undec-6-enyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4R,8S)-2,4-diacetyloxy-7,10,10-trimethyl-5-oxo-3-tricyclo[6.3.0.03,6]undec-6-enyl]methyl acetate?
The IUPAC name of [(1R,2S,3S,4R,8S)-2,4-diacetyloxy-7,10,10-trimethyl-5-oxo-3-tricyclo[6.3.0.03,6]undec-6-enyl]methyl acetate (CID 10524551) is [(1R,2S,3S,4R,8S)-2,4-diacetyloxy-7,10,10-trimethyl-5-oxo-3-tricyclo[6.3.0.03,6]undec-6-enyl]methyl acetate.
What is the SMILES notation for [(1R,2S,3S,4R,8S)-2,4-diacetyloxy-7,10,10-trimethyl-5-oxo-3-tricyclo[6.3.0.03,6]undec-6-enyl]methyl acetate?
The canonical SMILES for [(1R,2S,3S,4R,8S)-2,4-diacetyloxy-7,10,10-trimethyl-5-oxo-3-tricyclo[6.3.0.03,6]undec-6-enyl]methyl acetate is CC(=O)OC[C@@]12C(=C(C)[C@H]3CC(C)(C)C[C@H]3[C@@H]1OC(C)=O)C(=O)[C@@H]2OC(C)=O.
What is the InChIKey of [(1R,2S,3S,4R,8S)-2,4-diacetyloxy-7,10,10-trimethyl-5-oxo-3-tricyclo[6.3.0.03,6]undec-6-enyl]methyl acetate?
The InChIKey is VTLLLOFWVICTFH-QPZFVJPBSA-N. The full InChI is InChI=1S/C21H28O7/c1-10-14-7-20(5,6)8-15(14)18(27-12(3)23)21(9-26-11(2)22)16(10)17(25)19(21)28-13(4)24/h14-15,18-19H,7-9H2,1-6H3/t14-,15-,18+,19+,21-/m1/s1.
What are the key properties of [(1R,2S,3S,4R,8S)-2,4-diacetyloxy-7,10,10-trimethyl-5-oxo-3-tricyclo[6.3.0.03,6]undec-6-enyl]methyl acetate?
[(1R,2S,3S,4R,8S)-2,4-diacetyloxy-7,10,10-trimethyl-5-oxo-3-tricyclo[6.3.0.03,6]undec-6-enyl]methyl acetate has a molecular weight of 392.45 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4R,8S)-2,4-diacetyloxy-7,10,10-trimethyl-5-oxo-3-tricyclo[6.3.0.03,6]undec-6-enyl]methyl acetate is sourced from PubChem (CID 10524551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).