2-O-[(3aR,4R,7R)-1,4-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,8-hexahydroazulen-4-yl] 1-O-methyl oxalate

C18H24O5 — CID 101375347

IUPAC2-O-[(3aR,4R,7R)-1,4-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,8-hexahydroazulen-4-yl] 1-O-methyl oxalate
SMILESC=C(C)[C@@H]1CC[C@@](C)(OC(=O)C(=O)OC)[C@@H]2CC(=O)C(C)=C2C1
InChIInChI=1S/C18H24O5/c1-10(2)12-6-7-18(4,23-17(21)16(20)22-5)14-9-15(19)11(3)13(14)8-12/h12,14H,1,6-9H2,2-5H3/t12-,14-,18-/m1/s1
InChIKeyWUEBTZLKVLQZSC-RVZJWNSFSA-N
MW320.39 g/mol
LogP2.74
Rot. Bonds2

About 2-O-[(3aR,4R,7R)-1,4-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,8-hexahydroazulen-4-yl] 1-O-methyl oxalate

2-O-[(3aR,4R,7R)-1,4-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,8-hexahydroazulen-4-yl] 1-O-methyl oxalate (PubChem CID 101375347) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-O-[(3aR,4R,7R)-1,4-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,8-hexahydroazulen-4-yl] 1-O-methyl oxalate.

Molecular Properties

Compound Name2-O-[(3aR,4R,7R)-1,4-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,8-hexahydroazulen-4-yl] 1-O-methyl oxalate
PubChem CID101375347
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Name2-O-[(3aR,4R,7R)-1,4-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,8-hexahydroazulen-4-yl] 1-O-methyl oxalate
SMILESC=C(C)[C@@H]1CC[C@@](C)(OC(=O)C(=O)OC)[C@@H]2CC(=O)C(C)=C2C1
InChIInChI=1S/C18H24O5/c1-10(2)12-6-7-18(4,23-17(21)16(20)22-5)14-9-15(19)11(3)13(14)8-12/h12,14H,1,6-9H2,2-5H3/t12-,14-,18-/m1/s1
InChIKeyWUEBTZLKVLQZSC-RVZJWNSFSA-N
XLogP2.74
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-O-[(3aR,4R,7R)-1,4-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,8-hexahydroazulen-4-yl] 1-O-methyl oxalate with MolForge

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Related Compounds

(4aR)-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 5316284
(1,4a-dimethyl-3-oxo-7-prop-1-en-2-yl-2,4,5,6,7,8-hexahydronaphthalen-2-yl) acetate
CID 540645
(4R)-7-hydroxy-7-methyl-4-prop-1-en-2-yloxepan-2-one
CID 53297421
(1-acetyloxy-2-ethyl-2-methyl-5-prop-1-en-2-ylcyclohexyl) acetate
CID 91573229
methyl 2-[(2S,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
CID 101086251
(1-methyl-4-prop-1-en-2-ylcyclohexyl) 4-methyl-2-propan-2-ylidenepent-3-enoate
CID 88560410
methyl 2-(6,10-dimethyl-8-oxospiro[4.5]dec-9-en-3-yl)prop-2-enoate
CID 163055633
methyl 2-[(3R,5S,6S)-6,10-dimethyl-8-oxospiro[4.5]dec-9-en-3-yl]prop-2-enoate
CID 163193453
[(1S,2R,3R)-1,2-dimethyl-3-prop-1-en-2-ylcyclopentyl] acetate
CID 3086398
[(1R,2S,3S)-1,2-dimethyl-3-prop-1-en-2-ylcyclopentyl] acetate
CID 70179053
(1,2-dimethyl-3-prop-1-en-2-ylcyclopentyl) acetate
CID 21156163
(1S,8R)-1,5,11,11-tetramethyltricyclo[6.2.1.02,6]undec-5-en-4-one
CID 91747674

Frequently Asked Questions

What is the IUPAC name of 2-O-[(3aR,4R,7R)-1,4-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,8-hexahydroazulen-4-yl] 1-O-methyl oxalate?
The IUPAC name of 2-O-[(3aR,4R,7R)-1,4-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,8-hexahydroazulen-4-yl] 1-O-methyl oxalate (CID 101375347) is 2-O-[(3aR,4R,7R)-1,4-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,8-hexahydroazulen-4-yl] 1-O-methyl oxalate.
What is the SMILES notation for 2-O-[(3aR,4R,7R)-1,4-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,8-hexahydroazulen-4-yl] 1-O-methyl oxalate?
The canonical SMILES for 2-O-[(3aR,4R,7R)-1,4-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,8-hexahydroazulen-4-yl] 1-O-methyl oxalate is C=C(C)[C@@H]1CC[C@@](C)(OC(=O)C(=O)OC)[C@@H]2CC(=O)C(C)=C2C1.
What is the InChIKey of 2-O-[(3aR,4R,7R)-1,4-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,8-hexahydroazulen-4-yl] 1-O-methyl oxalate?
The InChIKey is WUEBTZLKVLQZSC-RVZJWNSFSA-N. The full InChI is InChI=1S/C18H24O5/c1-10(2)12-6-7-18(4,23-17(21)16(20)22-5)14-9-15(19)11(3)13(14)8-12/h12,14H,1,6-9H2,2-5H3/t12-,14-,18-/m1/s1.
What are the key properties of 2-O-[(3aR,4R,7R)-1,4-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,8-hexahydroazulen-4-yl] 1-O-methyl oxalate?
2-O-[(3aR,4R,7R)-1,4-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,8-hexahydroazulen-4-yl] 1-O-methyl oxalate has a molecular weight of 320.39 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(3aR,4R,7R)-1,4-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,8-hexahydroazulen-4-yl] 1-O-methyl oxalate is sourced from PubChem (CID 101375347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).