(1R,2R,4S,5S)-4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C9H11ClO3 — CID 11557494

IUPAC(1R,2R,4S,5S)-4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCO[C@@]1(C)C(=O)[C@@H](Cl)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C9H11ClO3/c1-9(12-2)6-4-3-5(13-6)7(10)8(9)11/h3-7H,1-2H3/t5-,6+,7-,9+/m0/s1
InChIKeyMVJMXVLZHUTTGK-VOQBNFLRSA-N
MW202.64 g/mol
LogP0.91
Rot. Bonds1

About (1R,2R,4S,5S)-4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1R,2R,4S,5S)-4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 11557494) has the molecular formula C9H11ClO3 and a molecular weight of 202.64 g/mol. Its IUPAC name is (1R,2R,4S,5S)-4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,2R,4S,5S)-4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID11557494
Molecular FormulaC9H11ClO3
Molecular Weight202.64 g/mol
Exact Mass202.04
IUPAC Name(1R,2R,4S,5S)-4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCO[C@@]1(C)C(=O)[C@@H](Cl)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C9H11ClO3/c1-9(12-2)6-4-3-5(13-6)7(10)8(9)11/h3-7H,1-2H3/t5-,6+,7-,9+/m0/s1
InChIKeyMVJMXVLZHUTTGK-VOQBNFLRSA-N
XLogP0.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,4R,5S)-4-chloro-2-propan-2-yl-2-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11716364
(1R,2R,4R,5S)-4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11571985
(1R,2S,4R,5S)-2,4-dichloro-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11608152
2-Methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 15479694
(1R,2S,4S,5S)-2,4-dichloro-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 130763734
3-Chloro-4,4-dimethoxy-1,5-dimethyl-8-oxa-bicyclo[3.2.1]oct-6-en-2-one
CID 58609532
(1'R,5'R)-3'-chloro-5'-methylspiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one
CID 59445911
(1'S,5'R)-3'-chloro-5'-methylspiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one
CID 70665869
3'-Chloro-5'-methylspiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one
CID 72301421
(5'R)-3'-chloro-5'-methylspiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one
CID 163647759
(1R,4R,5S)-4-chloro-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 2755126
(1S,2R,4S,5R)-2-chloro-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 5706244

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5S)-4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,2R,4S,5S)-4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 11557494) is (1R,2R,4S,5S)-4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,2R,4S,5S)-4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,2R,4S,5S)-4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CO[C@@]1(C)C(=O)[C@@H](Cl)[C@@H]2C=C[C@H]1O2.
What is the InChIKey of (1R,2R,4S,5S)-4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is MVJMXVLZHUTTGK-VOQBNFLRSA-N. The full InChI is InChI=1S/C9H11ClO3/c1-9(12-2)6-4-3-5(13-6)7(10)8(9)11/h3-7H,1-2H3/t5-,6+,7-,9+/m0/s1.
What are the key properties of (1R,2R,4S,5S)-4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,2R,4S,5S)-4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 202.64 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S)-4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 11557494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).