(1S,2R,4S,6S)-4-propan-2-yl-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one

C10H14O3 — CID 101255575

IUPAC(1S,2R,4S,6S)-4-propan-2-yl-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one
SMILESCC(C)[C@@H]1C[C@@H]2OC(=O)C3[C@@H]2[C@H]3O1
InChIInChI=1S/C10H14O3/c1-4(2)5-3-6-7-8(9(7)12-5)10(11)13-6/h4-9H,3H2,1-2H3/t5-,6-,7+,8?,9+/m0/s1
InChIKeyZQJFESRVWIYWQA-NSPMQAISSA-N
MW182.22 g/mol
LogP0.97
Rot. Bonds1

About (1S,2R,4S,6S)-4-propan-2-yl-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one

(1S,2R,4S,6S)-4-propan-2-yl-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one (PubChem CID 101255575) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (1S,2R,4S,6S)-4-propan-2-yl-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one.

Molecular Properties

Compound Name(1S,2R,4S,6S)-4-propan-2-yl-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one
PubChem CID101255575
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(1S,2R,4S,6S)-4-propan-2-yl-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one
SMILESCC(C)[C@@H]1C[C@@H]2OC(=O)C3[C@@H]2[C@H]3O1
InChIInChI=1S/C10H14O3/c1-4(2)5-3-6-7-8(9(7)12-5)10(11)13-6/h4-9H,3H2,1-2H3/t5-,6-,7+,8?,9+/m0/s1
InChIKeyZQJFESRVWIYWQA-NSPMQAISSA-N
XLogP0.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2R,4S,6S)-4-propan-2-yl-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one with MolForge

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Related Compounds

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CID 163523755
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5-(5-oxo-4-propan-2-yloxolan-2-yl)-3-propan-2-yloxolan-2-one
CID 75984396
(4S,6R)-4,6-di(propan-2-yl)-1,3-dioxan-2-one
CID 59787451
3,5-di(propan-2-yl)oxolan-2-one
CID 58239098
(4S)-4-propan-2-yloxetan-2-one
CID 11126218
6-propan-2-yl-2-oxabicyclo[2.2.1]heptan-3-one
CID 91189657
(4S,6R)-2-methylidene-4,6-di(propan-2-yl)-1,3-dioxane
CID 59227326
(3S,7aR,9R)-3-methyl-5-oxo-5-phenoxy-9-propan-2-yl-4,7,7a,9,10,10a-hexahydro-3H-furo[3,2-g][1,6,3,2]dioxazaphosphonin-2-one
CID 70961868
1,1,1-trifluoropropan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 118258857
(3S,5R)-3-methyl-5-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]oxolan-2-one
CID 11138067
(1R,2R,4R,6R,7S)-7-(dimethoxymethyl)-3,8-dioxatricyclo[4.3.0.02,4]nonan-9-one
CID 22214434

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,6S)-4-propan-2-yl-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one?
The IUPAC name of (1S,2R,4S,6S)-4-propan-2-yl-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one (CID 101255575) is (1S,2R,4S,6S)-4-propan-2-yl-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one.
What is the SMILES notation for (1S,2R,4S,6S)-4-propan-2-yl-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one?
The canonical SMILES for (1S,2R,4S,6S)-4-propan-2-yl-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one is CC(C)[C@@H]1C[C@@H]2OC(=O)C3[C@@H]2[C@H]3O1.
What is the InChIKey of (1S,2R,4S,6S)-4-propan-2-yl-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one?
The InChIKey is ZQJFESRVWIYWQA-NSPMQAISSA-N. The full InChI is InChI=1S/C10H14O3/c1-4(2)5-3-6-7-8(9(7)12-5)10(11)13-6/h4-9H,3H2,1-2H3/t5-,6-,7+,8?,9+/m0/s1.
What are the key properties of (1S,2R,4S,6S)-4-propan-2-yl-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one?
(1S,2R,4S,6S)-4-propan-2-yl-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one has a molecular weight of 182.22 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,6S)-4-propan-2-yl-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one is sourced from PubChem (CID 101255575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).