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

C10H14O3 — CID 100958643

IUPAC(1R,4R,5S)-4-methoxy-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCO[C@H]1C(=O)C(C)(C)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C10H14O3/c1-10(2)7-5-4-6(13-7)8(12-3)9(10)11/h4-8H,1-3H3/t6-,7+,8+/m0/s1
InChIKeySDMXBPNFIJUOBP-XLPZGREQSA-N
MW182.22 g/mol
LogP0.93
Rot. Bonds1

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

(1R,4R,5S)-4-methoxy-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 100958643) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (1R,4R,5S)-4-methoxy-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,4R,5S)-4-methoxy-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID100958643
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(1R,4R,5S)-4-methoxy-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCO[C@H]1C(=O)C(C)(C)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C10H14O3/c1-10(2)7-5-4-6(13-7)8(12-3)9(10)11/h4-8H,1-3H3/t6-,7+,8+/m0/s1
InChIKeySDMXBPNFIJUOBP-XLPZGREQSA-N
XLogP0.93
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 ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4R,5S)-4-methoxy-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one with MolForge

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Related Compounds

(1S,4R,5R)-4-chloro-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12922082
(1R,4S,5S)-2,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10797139
(1R,5S)-4-chloro-2,2-dimethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 101360973
(1S,4R,5R)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134887700
(1R,2S,4R,5S)-2,4-dichloro-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11608152
1-bromo-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one
CID 100930524
4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol
CID 130020467
2-ethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 89307420
(3aS,4R,7S,7aR)-2-(2-methoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 89448370
3,4-dimethoxycyclobutane-1,2-dione
CID 52953770
3-methoxy-2-methyl-3a,4,7,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one
CID 163581282
5-methoxy-2,2,6-trimethylcyclohexane-1,4-dione
CID 91578160

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-4-methoxy-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,4R,5S)-4-methoxy-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 100958643) is (1R,4R,5S)-4-methoxy-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,4R,5S)-4-methoxy-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,4R,5S)-4-methoxy-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CO[C@H]1C(=O)C(C)(C)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1R,4R,5S)-4-methoxy-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is SDMXBPNFIJUOBP-XLPZGREQSA-N. The full InChI is InChI=1S/C10H14O3/c1-10(2)7-5-4-6(13-7)8(12-3)9(10)11/h4-8H,1-3H3/t6-,7+,8+/m0/s1.
What are the key properties of (1R,4R,5S)-4-methoxy-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,4R,5S)-4-methoxy-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 182.22 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-4-methoxy-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 100958643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).