(1S,3R,4R,6S,8S)-4-chloro-3-methoxy-2-oxatricyclo[4.3.1.03,8]decan-10-one

C10H13ClO3 — CID 100979872

IUPAC(1S,3R,4R,6S,8S)-4-chloro-3-methoxy-2-oxatricyclo[4.3.1.03,8]decan-10-one
SMILESCO[C@@]12O[C@H]3C[C@@H]1C[C@@H](C[C@H]2Cl)C3=O
InChIInChI=1S/C10H13ClO3/c1-13-10-6-2-5(3-8(10)11)9(12)7(4-6)14-10/h5-8H,2-4H2,1H3/t5-,6-,7-,8+,10+/m0/s1
InChIKeyKNVPLUOFMLAPEU-UFNQKSLJSA-N
MW216.66 g/mol
LogP1.33
Rot. Bonds1

About (1S,3R,4R,6S,8S)-4-chloro-3-methoxy-2-oxatricyclo[4.3.1.03,8]decan-10-one

(1S,3R,4R,6S,8S)-4-chloro-3-methoxy-2-oxatricyclo[4.3.1.03,8]decan-10-one (PubChem CID 100979872) has the molecular formula C10H13ClO3 and a molecular weight of 216.66 g/mol. Its IUPAC name is (1S,3R,4R,6S,8S)-4-chloro-3-methoxy-2-oxatricyclo[4.3.1.03,8]decan-10-one.

Molecular Properties

Compound Name(1S,3R,4R,6S,8S)-4-chloro-3-methoxy-2-oxatricyclo[4.3.1.03,8]decan-10-one
PubChem CID100979872
Molecular FormulaC10H13ClO3
Molecular Weight216.66 g/mol
Exact Mass216.06
IUPAC Name(1S,3R,4R,6S,8S)-4-chloro-3-methoxy-2-oxatricyclo[4.3.1.03,8]decan-10-one
SMILESCO[C@@]12O[C@H]3C[C@@H]1C[C@@H](C[C@H]2Cl)C3=O
InChIInChI=1S/C10H13ClO3/c1-13-10-6-2-5(3-8(10)11)9(12)7(4-6)14-10/h5-8H,2-4H2,1H3/t5-,6-,7-,8+,10+/m0/s1
InChIKeyKNVPLUOFMLAPEU-UFNQKSLJSA-N
XLogP1.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.66
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3R,4R,6S,8S)-4-chloro-3-methoxy-2-oxatricyclo[4.3.1.03,8]decan-10-one with MolForge

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Related Compounds

(1S,3R,4R,6S,8S)-4-bromo-3-ethoxy-2-oxatricyclo[4.3.1.03,8]decan-10-one
CID 100979873
4-chloro-10-oxo-2-oxatricyclo[4.3.1.03,8]decane-3-carbonitrile
CID 102010476
3-methyl-2-oxatricyclo[3.3.1.03,7]nonan-9-one
CID 85238674
(1R,3R,5R,7R)-3-methyl-2-oxatricyclo[3.3.1.03,7]nonan-9-one
CID 10701998
3-bromo-3-(methoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 164667910
3,7-dimethylbicyclo[3.3.1]nonan-9-one
CID 101110552
7-methoxy-3-oxabicyclo[3.3.1]nonan-9-one
CID 68652497
(1S,2R,6S,7R)-1,7-dichloro-10,10-dimethoxy-4-oxatricyclo[5.2.1.02,6]decane-8,9-dione
CID 12989970
(8S,9R,10S,11S)-4-ethyl-8,10-dihydroxy-3,7,11-trimethyl-5-oxabicyclo[7.3.1]tridecane-2,6-dione
CID 70887250
bicyclo[1.1.1]pentan-2-one
CID 13356641
dimethyl (1R,3S,5R,7S)-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 721750
(1R,3S,6S,8S)-4-oxatricyclo[4.3.1.13,8]undecan-2-one
CID 124787312

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,6S,8S)-4-chloro-3-methoxy-2-oxatricyclo[4.3.1.03,8]decan-10-one?
The IUPAC name of (1S,3R,4R,6S,8S)-4-chloro-3-methoxy-2-oxatricyclo[4.3.1.03,8]decan-10-one (CID 100979872) is (1S,3R,4R,6S,8S)-4-chloro-3-methoxy-2-oxatricyclo[4.3.1.03,8]decan-10-one.
What is the SMILES notation for (1S,3R,4R,6S,8S)-4-chloro-3-methoxy-2-oxatricyclo[4.3.1.03,8]decan-10-one?
The canonical SMILES for (1S,3R,4R,6S,8S)-4-chloro-3-methoxy-2-oxatricyclo[4.3.1.03,8]decan-10-one is CO[C@@]12O[C@H]3C[C@@H]1C[C@@H](C[C@H]2Cl)C3=O.
What is the InChIKey of (1S,3R,4R,6S,8S)-4-chloro-3-methoxy-2-oxatricyclo[4.3.1.03,8]decan-10-one?
The InChIKey is KNVPLUOFMLAPEU-UFNQKSLJSA-N. The full InChI is InChI=1S/C10H13ClO3/c1-13-10-6-2-5(3-8(10)11)9(12)7(4-6)14-10/h5-8H,2-4H2,1H3/t5-,6-,7-,8+,10+/m0/s1.
What are the key properties of (1S,3R,4R,6S,8S)-4-chloro-3-methoxy-2-oxatricyclo[4.3.1.03,8]decan-10-one?
(1S,3R,4R,6S,8S)-4-chloro-3-methoxy-2-oxatricyclo[4.3.1.03,8]decan-10-one has a molecular weight of 216.66 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,6S,8S)-4-chloro-3-methoxy-2-oxatricyclo[4.3.1.03,8]decan-10-one is sourced from PubChem (CID 100979872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).