[(3S,4R,5S)-3,5-diacetyloxy-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] acetate

C21H28O7 — CID 102585640

IUPAC[(3S,4R,5S)-3,5-diacetyloxy-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)C(C)(C)C2C3C(=O)C=C(C)C2C3(C)[C@@H]1OC(C)=O
InChIInChI=1S/C21H28O7/c1-9-8-13(25)15-16-14(9)21(15,7)19(28-12(4)24)17(26-10(2)22)18(20(16,5)6)27-11(3)23/h8,14-19H,1-7H3/t14?,15?,16?,17-,18-,19-,21?/m1/s1
InChIKeyLGHBBRYSITWHLK-RXUZFKOYSA-N
MW392.45 g/mol
LogP2.22
Rot. Bonds3

About [(3S,4R,5S)-3,5-diacetyloxy-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] acetate

[(3S,4R,5S)-3,5-diacetyloxy-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] acetate (PubChem CID 102585640) has the molecular formula C21H28O7 and a molecular weight of 392.45 g/mol. Its IUPAC name is [(3S,4R,5S)-3,5-diacetyloxy-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] acetate.

Molecular Properties

Compound Name[(3S,4R,5S)-3,5-diacetyloxy-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] acetate
PubChem CID102585640
Molecular FormulaC21H28O7
Molecular Weight392.45 g/mol
Exact Mass392.18
IUPAC Name[(3S,4R,5S)-3,5-diacetyloxy-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)C(C)(C)C2C3C(=O)C=C(C)C2C3(C)[C@@H]1OC(C)=O
InChIInChI=1S/C21H28O7/c1-9-8-13(25)15-16-14(9)21(15,7)19(28-12(4)24)17(26-10(2)22)18(20(16,5)6)27-11(3)23/h8,14-19H,1-7H3/t14?,15?,16?,17-,18-,19-,21?/m1/s1
InChIKeyLGHBBRYSITWHLK-RXUZFKOYSA-N
XLogP2.22
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5S)-3,5-diacetyloxy-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] acetate?
The IUPAC name of [(3S,4R,5S)-3,5-diacetyloxy-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] acetate (CID 102585640) is [(3S,4R,5S)-3,5-diacetyloxy-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] acetate.
What is the SMILES notation for [(3S,4R,5S)-3,5-diacetyloxy-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] acetate?
The canonical SMILES for [(3S,4R,5S)-3,5-diacetyloxy-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)C(C)(C)C2C3C(=O)C=C(C)C2C3(C)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4R,5S)-3,5-diacetyloxy-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] acetate?
The InChIKey is LGHBBRYSITWHLK-RXUZFKOYSA-N. The full InChI is InChI=1S/C21H28O7/c1-9-8-13(25)15-16-14(9)21(15,7)19(28-12(4)24)17(26-10(2)22)18(20(16,5)6)27-11(3)23/h8,14-19H,1-7H3/t14?,15?,16?,17-,18-,19-,21?/m1/s1.
What are the key properties of [(3S,4R,5S)-3,5-diacetyloxy-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] acetate?
[(3S,4R,5S)-3,5-diacetyloxy-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] acetate has a molecular weight of 392.45 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5S)-3,5-diacetyloxy-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] acetate is sourced from PubChem (CID 102585640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).