(4S,5R)-4,5-dimethyl-2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dioxolane

C13H20O2 — CID 11106592

IUPAC(4S,5R)-4,5-dimethyl-2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dioxolane
SMILESC[C@@H]1[C@@H](C2O[C@@H](C)[C@@H](C)O2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C13H20O2/c1-7-10-4-5-11(6-10)12(7)13-14-8(2)9(3)15-13/h4-5,7-13H,6H2,1-3H3/t7-,8-,9+,10+,11-,12+,13?/m0/s1
InChIKeyVQCDWYPHSWAVOV-IEHZPRKSSA-N
MW208.30 g/mol
LogP2.59
Rot. Bonds1

About (4S,5R)-4,5-dimethyl-2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dioxolane

(4S,5R)-4,5-dimethyl-2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dioxolane (PubChem CID 11106592) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (4S,5R)-4,5-dimethyl-2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5R)-4,5-dimethyl-2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dioxolane
PubChem CID11106592
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(4S,5R)-4,5-dimethyl-2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dioxolane
SMILESC[C@@H]1[C@@H](C2O[C@@H](C)[C@@H](C)O2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C13H20O2/c1-7-10-4-5-11(6-10)12(7)13-14-8(2)9(3)15-13/h4-5,7-13H,6H2,1-3H3/t7-,8-,9+,10+,11-,12+,13?/m0/s1
InChIKeyVQCDWYPHSWAVOV-IEHZPRKSSA-N
XLogP2.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4,5-dimethyl-2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dioxolane?
The IUPAC name of (4S,5R)-4,5-dimethyl-2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dioxolane (CID 11106592) is (4S,5R)-4,5-dimethyl-2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dioxolane.
What is the SMILES notation for (4S,5R)-4,5-dimethyl-2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dioxolane?
The canonical SMILES for (4S,5R)-4,5-dimethyl-2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dioxolane is C[C@@H]1[C@@H](C2O[C@@H](C)[C@@H](C)O2)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (4S,5R)-4,5-dimethyl-2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dioxolane?
The InChIKey is VQCDWYPHSWAVOV-IEHZPRKSSA-N. The full InChI is InChI=1S/C13H20O2/c1-7-10-4-5-11(6-10)12(7)13-14-8(2)9(3)15-13/h4-5,7-13H,6H2,1-3H3/t7-,8-,9+,10+,11-,12+,13?/m0/s1.
What are the key properties of (4S,5R)-4,5-dimethyl-2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dioxolane?
(4S,5R)-4,5-dimethyl-2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dioxolane has a molecular weight of 208.30 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4,5-dimethyl-2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dioxolane is sourced from PubChem (CID 11106592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).