[(1R,2S,3S,6R,7S,11S)-11-acetyloxy-10-(hydroxymethyl)-2,6,7-trimethyl-3-tricyclo[5.3.1.02,6]undec-9-enyl] acetate

C19H28O5 — CID 162981757

IUPAC[(1R,2S,3S,6R,7S,11S)-11-acetyloxy-10-(hydroxymethyl)-2,6,7-trimethyl-3-tricyclo[5.3.1.02,6]undec-9-enyl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@]1(C)[C@H]1C(CO)=CC[C@]2(C)[C@H]1OC(C)=O
InChIInChI=1S/C19H28O5/c1-11(21)23-14-7-9-18(4)17(3)8-6-13(10-20)15(19(14,18)5)16(17)24-12(2)22/h6,14-16,20H,7-10H2,1-5H3/t14-,15-,16-,17+,18+,19-/m0/s1
InChIKeyLUZUVQLPHNDBBF-ZUQJMZMUSA-N
MW336.43 g/mol
LogP2.61
Rot. Bonds3

About [(1R,2S,3S,6R,7S,11S)-11-acetyloxy-10-(hydroxymethyl)-2,6,7-trimethyl-3-tricyclo[5.3.1.02,6]undec-9-enyl] acetate

[(1R,2S,3S,6R,7S,11S)-11-acetyloxy-10-(hydroxymethyl)-2,6,7-trimethyl-3-tricyclo[5.3.1.02,6]undec-9-enyl] acetate (PubChem CID 162981757) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is [(1R,2S,3S,6R,7S,11S)-11-acetyloxy-10-(hydroxymethyl)-2,6,7-trimethyl-3-tricyclo[5.3.1.02,6]undec-9-enyl] acetate.

Molecular Properties

Compound Name[(1R,2S,3S,6R,7S,11S)-11-acetyloxy-10-(hydroxymethyl)-2,6,7-trimethyl-3-tricyclo[5.3.1.02,6]undec-9-enyl] acetate
PubChem CID162981757
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name[(1R,2S,3S,6R,7S,11S)-11-acetyloxy-10-(hydroxymethyl)-2,6,7-trimethyl-3-tricyclo[5.3.1.02,6]undec-9-enyl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@]1(C)[C@H]1C(CO)=CC[C@]2(C)[C@H]1OC(C)=O
InChIInChI=1S/C19H28O5/c1-11(21)23-14-7-9-18(4)17(3)8-6-13(10-20)15(19(14,18)5)16(17)24-12(2)22/h6,14-16,20H,7-10H2,1-5H3/t14-,15-,16-,17+,18+,19-/m0/s1
InChIKeyLUZUVQLPHNDBBF-ZUQJMZMUSA-N
XLogP2.61
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2S,3S,6R,7S,11S)-11-acetyloxy-10-(hydroxymethyl)-2,6,7-trimethyl-3-tricyclo[5.3.1.02,6]undec-9-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,6R,7S,11S)-11-acetyloxy-10-(hydroxymethyl)-2,6,7-trimethyl-3-tricyclo[5.3.1.02,6]undec-9-enyl] acetate?
The IUPAC name of [(1R,2S,3S,6R,7S,11S)-11-acetyloxy-10-(hydroxymethyl)-2,6,7-trimethyl-3-tricyclo[5.3.1.02,6]undec-9-enyl] acetate (CID 162981757) is [(1R,2S,3S,6R,7S,11S)-11-acetyloxy-10-(hydroxymethyl)-2,6,7-trimethyl-3-tricyclo[5.3.1.02,6]undec-9-enyl] acetate.
What is the SMILES notation for [(1R,2S,3S,6R,7S,11S)-11-acetyloxy-10-(hydroxymethyl)-2,6,7-trimethyl-3-tricyclo[5.3.1.02,6]undec-9-enyl] acetate?
The canonical SMILES for [(1R,2S,3S,6R,7S,11S)-11-acetyloxy-10-(hydroxymethyl)-2,6,7-trimethyl-3-tricyclo[5.3.1.02,6]undec-9-enyl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)[C@]1(C)[C@H]1C(CO)=CC[C@]2(C)[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2S,3S,6R,7S,11S)-11-acetyloxy-10-(hydroxymethyl)-2,6,7-trimethyl-3-tricyclo[5.3.1.02,6]undec-9-enyl] acetate?
The InChIKey is LUZUVQLPHNDBBF-ZUQJMZMUSA-N. The full InChI is InChI=1S/C19H28O5/c1-11(21)23-14-7-9-18(4)17(3)8-6-13(10-20)15(19(14,18)5)16(17)24-12(2)22/h6,14-16,20H,7-10H2,1-5H3/t14-,15-,16-,17+,18+,19-/m0/s1.
What are the key properties of [(1R,2S,3S,6R,7S,11S)-11-acetyloxy-10-(hydroxymethyl)-2,6,7-trimethyl-3-tricyclo[5.3.1.02,6]undec-9-enyl] acetate?
[(1R,2S,3S,6R,7S,11S)-11-acetyloxy-10-(hydroxymethyl)-2,6,7-trimethyl-3-tricyclo[5.3.1.02,6]undec-9-enyl] acetate has a molecular weight of 336.43 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,6R,7S,11S)-11-acetyloxy-10-(hydroxymethyl)-2,6,7-trimethyl-3-tricyclo[5.3.1.02,6]undec-9-enyl] acetate is sourced from PubChem (CID 162981757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).