(3aS,6aR)-2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

C13H18O3 — CID 15363465

IUPAC(3aS,6aR)-2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESC[C@@H]1[C@@H](C2O[C@H]3COC[C@H]3O2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C13H18O3/c1-7-8-2-3-9(4-8)12(7)13-15-10-5-14-6-11(10)16-13/h2-3,7-13H,4-6H2,1H3/t7-,8+,9-,10-,11+,12+,13?/m0/s1
InChIKeyUFYHTMHGSKVRNW-JDTCJQLMSA-N
MW222.28 g/mol
LogP1.58
Rot. Bonds1

About (3aS,6aR)-2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

(3aS,6aR)-2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (PubChem CID 15363465) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (3aS,6aR)-2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aS,6aR)-2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
PubChem CID15363465
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(3aS,6aR)-2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESC[C@@H]1[C@@H](C2O[C@H]3COC[C@H]3O2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C13H18O3/c1-7-8-2-3-9(4-8)12(7)13-15-10-5-14-6-11(10)16-13/h2-3,7-13H,4-6H2,1H3/t7-,8+,9-,10-,11+,12+,13?/m0/s1
InChIKeyUFYHTMHGSKVRNW-JDTCJQLMSA-N
XLogP1.58
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,6aR)-2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The IUPAC name of (3aS,6aR)-2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (CID 15363465) is (3aS,6aR)-2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aS,6aR)-2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The canonical SMILES for (3aS,6aR)-2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is C[C@@H]1[C@@H](C2O[C@H]3COC[C@H]3O2)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (3aS,6aR)-2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The InChIKey is UFYHTMHGSKVRNW-JDTCJQLMSA-N. The full InChI is InChI=1S/C13H18O3/c1-7-8-2-3-9(4-8)12(7)13-15-10-5-14-6-11(10)16-13/h2-3,7-13H,4-6H2,1H3/t7-,8+,9-,10-,11+,12+,13?/m0/s1.
What are the key properties of (3aS,6aR)-2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
(3aS,6aR)-2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole has a molecular weight of 222.28 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is sourced from PubChem (CID 15363465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).