(1,3-dihydroxy-2-methylpropan-2-yl) (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

C12H18O4 — CID 11831113

IUPAC(1,3-dihydroxy-2-methylpropan-2-yl) (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(CO)(CO)OC(=O)[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C12H18O4/c1-12(6-13,7-14)16-11(15)10-5-8-2-3-9(10)4-8/h2-3,8-10,13-14H,4-7H2,1H3/t8-,9+,10-/m0/s1
InChIKeyOMVVARCMHWJDPQ-AEJSXWLSSA-N
MW226.27 g/mol
LogP0.49
Rot. Bonds4

About (1,3-dihydroxy-2-methylpropan-2-yl) (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

(1,3-dihydroxy-2-methylpropan-2-yl) (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11831113) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (1,3-dihydroxy-2-methylpropan-2-yl) (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1,3-dihydroxy-2-methylpropan-2-yl) (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11831113
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(1,3-dihydroxy-2-methylpropan-2-yl) (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(CO)(CO)OC(=O)[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C12H18O4/c1-12(6-13,7-14)16-11(15)10-5-8-2-3-9(10)4-8/h2-3,8-10,13-14H,4-7H2,1H3/t8-,9+,10-/m0/s1
InChIKeyOMVVARCMHWJDPQ-AEJSXWLSSA-N
XLogP0.49
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (1S,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 99724885
3-methylheptan-3-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155012053
(2-methyl-4-trimethylsilylbutan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23496726
methyl (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10964695
2-phenylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 162701201
ethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10899051
2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 71023765
[4-hydroxy-3,3-bis(hydroxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 174980269
N-(2-hydroxy-2-methylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 65110649
2,5-dimethylhept-6-en-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 122583990
(3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 89138982
trimethylsilyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 14391647

Frequently Asked Questions

What is the IUPAC name of (1,3-dihydroxy-2-methylpropan-2-yl) (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1,3-dihydroxy-2-methylpropan-2-yl) (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11831113) is (1,3-dihydroxy-2-methylpropan-2-yl) (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1,3-dihydroxy-2-methylpropan-2-yl) (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1,3-dihydroxy-2-methylpropan-2-yl) (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(CO)(CO)OC(=O)[C@H]1C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1,3-dihydroxy-2-methylpropan-2-yl) (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is OMVVARCMHWJDPQ-AEJSXWLSSA-N. The full InChI is InChI=1S/C12H18O4/c1-12(6-13,7-14)16-11(15)10-5-8-2-3-9(10)4-8/h2-3,8-10,13-14H,4-7H2,1H3/t8-,9+,10-/m0/s1.
What are the key properties of (1,3-dihydroxy-2-methylpropan-2-yl) (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1,3-dihydroxy-2-methylpropan-2-yl) (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dihydroxy-2-methylpropan-2-yl) (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11831113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).