2-[(3aS,4R,7R,7aS)-1a,4-dimethyl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxiren-7-yl]prop-2-enoic acid

C15H22O3 — CID 134962444

IUPAC2-[(3aS,4R,7R,7aS)-1a,4-dimethyl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxiren-7-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CC[C@@H](C)[C@@H]2CCC3(C)OC3[C@@H]21
InChIInChI=1S/C15H22O3/c1-8-4-5-11(9(2)14(16)17)12-10(8)6-7-15(3)13(12)18-15/h8,10-13H,2,4-7H2,1,3H3,(H,16,17)/t8-,10+,11+,12+,13?,15?/m1/s1
InChIKeyCQNNGKUJKJXDCO-SAXWWSJFSA-N
MW250.34 g/mol
LogP2.86
Rot. Bonds2

About 2-[(3aS,4R,7R,7aS)-1a,4-dimethyl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxiren-7-yl]prop-2-enoic acid

2-[(3aS,4R,7R,7aS)-1a,4-dimethyl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxiren-7-yl]prop-2-enoic acid (PubChem CID 134962444) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-[(3aS,4R,7R,7aS)-1a,4-dimethyl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxiren-7-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(3aS,4R,7R,7aS)-1a,4-dimethyl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxiren-7-yl]prop-2-enoic acid
PubChem CID134962444
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2-[(3aS,4R,7R,7aS)-1a,4-dimethyl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxiren-7-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CC[C@@H](C)[C@@H]2CCC3(C)OC3[C@@H]21
InChIInChI=1S/C15H22O3/c1-8-4-5-11(9(2)14(16)17)12-10(8)6-7-15(3)13(12)18-15/h8,10-13H,2,4-7H2,1,3H3,(H,16,17)/t8-,10+,11+,12+,13?,15?/m1/s1
InChIKeyCQNNGKUJKJXDCO-SAXWWSJFSA-N
XLogP2.86
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[(3aS,4R,7R,7aS)-1a,4-dimethyl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxiren-7-yl]prop-2-enoic acid with MolForge

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Related Compounds

(3aS,4R,7R,7aS)-1a,4-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxirene
CID 134962165
2-[(1R,2S,3S)-2-ethenyl-3-methylcyclopentyl]prop-2-enoic acid
CID 102585587
2-[(1R,4R,4aS,8aR)-4-methyl-7-(trideuterio(113C)methyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid
CID 102515930
4-methyl-3-oxatricyclo[5.1.0.02,4]octane
CID 74040090
(1R,5R,8R,12R)-12-hydroxy-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one
CID 146031027
(1R,5R,6S)-1,5-dimethyl-7-oxabicyclo[4.1.0]heptane
CID 10877125
2-[3,4-bis(1-carboxyethenyl)cyclohexyl]prop-2-enoic acid
CID 69265737
1-[(3S,3aS,5R,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl]ethanone
CID 11447439
1-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethenyl 4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 59720790
[(1S,6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
CID 10678728
(3aS,4R,6aR,7S,9R,9aS,9bR)-4-hydroxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-3,3a,5,6,6a,7,8,9,9a,9b-decahydro-2H-phenalen-1-one
CID 71507798
(2R)-2-[(1R,4R,4aS,8aS)-7-hydroxy-4,7-dimethyl-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalen-1-yl]propanoic acid
CID 10587072

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,4R,7R,7aS)-1a,4-dimethyl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxiren-7-yl]prop-2-enoic acid?
The IUPAC name of 2-[(3aS,4R,7R,7aS)-1a,4-dimethyl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxiren-7-yl]prop-2-enoic acid (CID 134962444) is 2-[(3aS,4R,7R,7aS)-1a,4-dimethyl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxiren-7-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(3aS,4R,7R,7aS)-1a,4-dimethyl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxiren-7-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(3aS,4R,7R,7aS)-1a,4-dimethyl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxiren-7-yl]prop-2-enoic acid is C=C(C(=O)O)[C@@H]1CC[C@@H](C)[C@@H]2CCC3(C)OC3[C@@H]21.
What is the InChIKey of 2-[(3aS,4R,7R,7aS)-1a,4-dimethyl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxiren-7-yl]prop-2-enoic acid?
The InChIKey is CQNNGKUJKJXDCO-SAXWWSJFSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-4-5-11(9(2)14(16)17)12-10(8)6-7-15(3)13(12)18-15/h8,10-13H,2,4-7H2,1,3H3,(H,16,17)/t8-,10+,11+,12+,13?,15?/m1/s1.
What are the key properties of 2-[(3aS,4R,7R,7aS)-1a,4-dimethyl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxiren-7-yl]prop-2-enoic acid?
2-[(3aS,4R,7R,7aS)-1a,4-dimethyl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxiren-7-yl]prop-2-enoic acid has a molecular weight of 250.34 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,4R,7R,7aS)-1a,4-dimethyl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxiren-7-yl]prop-2-enoic acid is sourced from PubChem (CID 134962444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).