2-[[(2R,3aS,4S,7aS)-4-ethenyl-2,3,3a,4,5,7a-hexahydro-1H-inden-2-yl]oxy]-3,4,5-trimethoxy-6-methyloxane

C20H32O5 — CID 174353697

IUPAC2-[[(2R,3aS,4S,7aS)-4-ethenyl-2,3,3a,4,5,7a-hexahydro-1H-inden-2-yl]oxy]-3,4,5-trimethoxy-6-methyloxane
SMILESC=C[C@@H]1CC=C[C@@H]2C[C@@H](OC3OC(C)C(OC)C(OC)C3OC)C[C@@H]12
InChIInChI=1S/C20H32O5/c1-6-13-8-7-9-14-10-15(11-16(13)14)25-20-19(23-5)18(22-4)17(21-3)12(2)24-20/h6-7,9,12-20H,1,8,10-11H2,2-5H3/t12?,13-,14-,15-,16+,17?,18?,19?,20?/m1/s1
InChIKeyWGCIWKQDZITVPX-BPEYHYIGSA-N
MW352.47 g/mol
LogP2.95
Rot. Bonds6

About 2-[[(2R,3aS,4S,7aS)-4-ethenyl-2,3,3a,4,5,7a-hexahydro-1H-inden-2-yl]oxy]-3,4,5-trimethoxy-6-methyloxane

2-[[(2R,3aS,4S,7aS)-4-ethenyl-2,3,3a,4,5,7a-hexahydro-1H-inden-2-yl]oxy]-3,4,5-trimethoxy-6-methyloxane (PubChem CID 174353697) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is 2-[[(2R,3aS,4S,7aS)-4-ethenyl-2,3,3a,4,5,7a-hexahydro-1H-inden-2-yl]oxy]-3,4,5-trimethoxy-6-methyloxane.

Molecular Properties

Compound Name2-[[(2R,3aS,4S,7aS)-4-ethenyl-2,3,3a,4,5,7a-hexahydro-1H-inden-2-yl]oxy]-3,4,5-trimethoxy-6-methyloxane
PubChem CID174353697
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name2-[[(2R,3aS,4S,7aS)-4-ethenyl-2,3,3a,4,5,7a-hexahydro-1H-inden-2-yl]oxy]-3,4,5-trimethoxy-6-methyloxane
SMILESC=C[C@@H]1CC=C[C@@H]2C[C@@H](OC3OC(C)C(OC)C(OC)C3OC)C[C@@H]12
InChIInChI=1S/C20H32O5/c1-6-13-8-7-9-14-10-15(11-16(13)14)25-20-19(23-5)18(22-4)17(21-3)12(2)24-20/h6-7,9,12-20H,1,8,10-11H2,2-5H3/t12?,13-,14-,15-,16+,17?,18?,19?,20?/m1/s1
InChIKeyWGCIWKQDZITVPX-BPEYHYIGSA-N
XLogP2.95
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(2R,3aS,4S,7aS)-4-ethenyl-2,3,3a,4,5,7a-hexahydro-1H-inden-2-yl]oxy]-3,4,5-trimethoxy-6-methyloxane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3aS,4S,7aS)-4-ethenyl-2,3,3a,4,5,7a-hexahydro-1H-inden-2-yl]oxy]-3,4,5-trimethoxy-6-methyloxane?
The IUPAC name of 2-[[(2R,3aS,4S,7aS)-4-ethenyl-2,3,3a,4,5,7a-hexahydro-1H-inden-2-yl]oxy]-3,4,5-trimethoxy-6-methyloxane (CID 174353697) is 2-[[(2R,3aS,4S,7aS)-4-ethenyl-2,3,3a,4,5,7a-hexahydro-1H-inden-2-yl]oxy]-3,4,5-trimethoxy-6-methyloxane.
What is the SMILES notation for 2-[[(2R,3aS,4S,7aS)-4-ethenyl-2,3,3a,4,5,7a-hexahydro-1H-inden-2-yl]oxy]-3,4,5-trimethoxy-6-methyloxane?
The canonical SMILES for 2-[[(2R,3aS,4S,7aS)-4-ethenyl-2,3,3a,4,5,7a-hexahydro-1H-inden-2-yl]oxy]-3,4,5-trimethoxy-6-methyloxane is C=C[C@@H]1CC=C[C@@H]2C[C@@H](OC3OC(C)C(OC)C(OC)C3OC)C[C@@H]12.
What is the InChIKey of 2-[[(2R,3aS,4S,7aS)-4-ethenyl-2,3,3a,4,5,7a-hexahydro-1H-inden-2-yl]oxy]-3,4,5-trimethoxy-6-methyloxane?
The InChIKey is WGCIWKQDZITVPX-BPEYHYIGSA-N. The full InChI is InChI=1S/C20H32O5/c1-6-13-8-7-9-14-10-15(11-16(13)14)25-20-19(23-5)18(22-4)17(21-3)12(2)24-20/h6-7,9,12-20H,1,8,10-11H2,2-5H3/t12?,13-,14-,15-,16+,17?,18?,19?,20?/m1/s1.
What are the key properties of 2-[[(2R,3aS,4S,7aS)-4-ethenyl-2,3,3a,4,5,7a-hexahydro-1H-inden-2-yl]oxy]-3,4,5-trimethoxy-6-methyloxane?
2-[[(2R,3aS,4S,7aS)-4-ethenyl-2,3,3a,4,5,7a-hexahydro-1H-inden-2-yl]oxy]-3,4,5-trimethoxy-6-methyloxane has a molecular weight of 352.47 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3aS,4S,7aS)-4-ethenyl-2,3,3a,4,5,7a-hexahydro-1H-inden-2-yl]oxy]-3,4,5-trimethoxy-6-methyloxane is sourced from PubChem (CID 174353697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).