(1R,3R,4S,8R,9R,13R)-3-[(2S)-1-iodopropan-2-yl]-6-methyl-9-propan-2-yl-11-oxatricyclo[6.3.2.04,13]tridec-5-en-10-one

C19H29IO2 — CID 102215048

IUPAC(1R,3R,4S,8R,9R,13R)-3-[(2S)-1-iodopropan-2-yl]-6-methyl-9-propan-2-yl-11-oxatricyclo[6.3.2.04,13]tridec-5-en-10-one
SMILESCC1=C[C@@H]2[C@H]([C@H](C)CI)C[C@H]3C[C@@H]2[C@@H](C1)[C@@H](C(C)C)C(=O)O3
InChIInChI=1S/C19H29IO2/c1-10(2)18-17-6-11(3)5-15-14(12(4)9-20)7-13(8-16(15)17)22-19(18)21/h5,10,12-18H,6-9H2,1-4H3/t12-,13+,14+,15-,16+,17-,18-/m1/s1
InChIKeyFBIKZONJKHWHMC-NYIQUJALSA-N
MW416.34 g/mol
LogP4.86
Rot. Bonds3

About (1R,3R,4S,8R,9R,13R)-3-[(2S)-1-iodopropan-2-yl]-6-methyl-9-propan-2-yl-11-oxatricyclo[6.3.2.04,13]tridec-5-en-10-one

(1R,3R,4S,8R,9R,13R)-3-[(2S)-1-iodopropan-2-yl]-6-methyl-9-propan-2-yl-11-oxatricyclo[6.3.2.04,13]tridec-5-en-10-one (PubChem CID 102215048) has the molecular formula C19H29IO2 and a molecular weight of 416.34 g/mol. Its IUPAC name is (1R,3R,4S,8R,9R,13R)-3-[(2S)-1-iodopropan-2-yl]-6-methyl-9-propan-2-yl-11-oxatricyclo[6.3.2.04,13]tridec-5-en-10-one.

Molecular Properties

Compound Name(1R,3R,4S,8R,9R,13R)-3-[(2S)-1-iodopropan-2-yl]-6-methyl-9-propan-2-yl-11-oxatricyclo[6.3.2.04,13]tridec-5-en-10-one
PubChem CID102215048
Molecular FormulaC19H29IO2
Molecular Weight416.34 g/mol
Exact Mass416.12
IUPAC Name(1R,3R,4S,8R,9R,13R)-3-[(2S)-1-iodopropan-2-yl]-6-methyl-9-propan-2-yl-11-oxatricyclo[6.3.2.04,13]tridec-5-en-10-one
SMILESCC1=C[C@@H]2[C@H]([C@H](C)CI)C[C@H]3C[C@@H]2[C@@H](C1)[C@@H](C(C)C)C(=O)O3
InChIInChI=1S/C19H29IO2/c1-10(2)18-17-6-11(3)5-15-14(12(4)9-20)7-13(8-16(15)17)22-19(18)21/h5,10,12-18H,6-9H2,1-4H3/t12-,13+,14+,15-,16+,17-,18-/m1/s1
InChIKeyFBIKZONJKHWHMC-NYIQUJALSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.34
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,8R,9R,13R)-3-[(2S)-1-iodopropan-2-yl]-6-methyl-9-propan-2-yl-11-oxatricyclo[6.3.2.04,13]tridec-5-en-10-one?
The IUPAC name of (1R,3R,4S,8R,9R,13R)-3-[(2S)-1-iodopropan-2-yl]-6-methyl-9-propan-2-yl-11-oxatricyclo[6.3.2.04,13]tridec-5-en-10-one (CID 102215048) is (1R,3R,4S,8R,9R,13R)-3-[(2S)-1-iodopropan-2-yl]-6-methyl-9-propan-2-yl-11-oxatricyclo[6.3.2.04,13]tridec-5-en-10-one.
What is the SMILES notation for (1R,3R,4S,8R,9R,13R)-3-[(2S)-1-iodopropan-2-yl]-6-methyl-9-propan-2-yl-11-oxatricyclo[6.3.2.04,13]tridec-5-en-10-one?
The canonical SMILES for (1R,3R,4S,8R,9R,13R)-3-[(2S)-1-iodopropan-2-yl]-6-methyl-9-propan-2-yl-11-oxatricyclo[6.3.2.04,13]tridec-5-en-10-one is CC1=C[C@@H]2[C@H]([C@H](C)CI)C[C@H]3C[C@@H]2[C@@H](C1)[C@@H](C(C)C)C(=O)O3.
What is the InChIKey of (1R,3R,4S,8R,9R,13R)-3-[(2S)-1-iodopropan-2-yl]-6-methyl-9-propan-2-yl-11-oxatricyclo[6.3.2.04,13]tridec-5-en-10-one?
The InChIKey is FBIKZONJKHWHMC-NYIQUJALSA-N. The full InChI is InChI=1S/C19H29IO2/c1-10(2)18-17-6-11(3)5-15-14(12(4)9-20)7-13(8-16(15)17)22-19(18)21/h5,10,12-18H,6-9H2,1-4H3/t12-,13+,14+,15-,16+,17-,18-/m1/s1.
What are the key properties of (1R,3R,4S,8R,9R,13R)-3-[(2S)-1-iodopropan-2-yl]-6-methyl-9-propan-2-yl-11-oxatricyclo[6.3.2.04,13]tridec-5-en-10-one?
(1R,3R,4S,8R,9R,13R)-3-[(2S)-1-iodopropan-2-yl]-6-methyl-9-propan-2-yl-11-oxatricyclo[6.3.2.04,13]tridec-5-en-10-one has a molecular weight of 416.34 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,8R,9R,13R)-3-[(2S)-1-iodopropan-2-yl]-6-methyl-9-propan-2-yl-11-oxatricyclo[6.3.2.04,13]tridec-5-en-10-one is sourced from PubChem (CID 102215048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).