[(3aS,4R,6aR,7R,10S,10aS)-2,2,5,10-tetramethyl-7-prop-1-en-2-yl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl] acetate

C20H30O4 — CID 69053929

IUPAC[(3aS,4R,6aR,7R,10S,10aS)-2,2,5,10-tetramethyl-7-prop-1-en-2-yl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl] acetate
SMILESC=C(C)[C@@H]1CC[C@H](C)[C@@]23OC(C)(C)O[C@H]2[C@H](OC(C)=O)C(C)=C[C@H]13
InChIInChI=1S/C20H30O4/c1-11(2)15-9-8-13(4)20-16(15)10-12(3)17(22-14(5)21)18(20)23-19(6,7)24-20/h10,13,15-18H,1,8-9H2,2-7H3/t13-,15-,16+,17+,18-,20-/m0/s1
InChIKeyCNXVTGLBRFBJKP-GFTCLSJWSA-N
MW334.46 g/mol
LogP4.01
Rot. Bonds2

About [(3aS,4R,6aR,7R,10S,10aS)-2,2,5,10-tetramethyl-7-prop-1-en-2-yl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl] acetate

[(3aS,4R,6aR,7R,10S,10aS)-2,2,5,10-tetramethyl-7-prop-1-en-2-yl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl] acetate (PubChem CID 69053929) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is [(3aS,4R,6aR,7R,10S,10aS)-2,2,5,10-tetramethyl-7-prop-1-en-2-yl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl] acetate.

Molecular Properties

Compound Name[(3aS,4R,6aR,7R,10S,10aS)-2,2,5,10-tetramethyl-7-prop-1-en-2-yl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl] acetate
PubChem CID69053929
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name[(3aS,4R,6aR,7R,10S,10aS)-2,2,5,10-tetramethyl-7-prop-1-en-2-yl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl] acetate
SMILESC=C(C)[C@@H]1CC[C@H](C)[C@@]23OC(C)(C)O[C@H]2[C@H](OC(C)=O)C(C)=C[C@H]13
InChIInChI=1S/C20H30O4/c1-11(2)15-9-8-13(4)20-16(15)10-12(3)17(22-14(5)21)18(20)23-19(6,7)24-20/h10,13,15-18H,1,8-9H2,2-7H3/t13-,15-,16+,17+,18-,20-/m0/s1
InChIKeyCNXVTGLBRFBJKP-GFTCLSJWSA-N
XLogP4.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3aS,4R,6aR,7R,10S,10aS)-2,2,5,10-tetramethyl-7-prop-1-en-2-yl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aR,7R,10S,10aS)-2,2,5,10-tetramethyl-7-prop-1-en-2-yl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl] acetate?
The IUPAC name of [(3aS,4R,6aR,7R,10S,10aS)-2,2,5,10-tetramethyl-7-prop-1-en-2-yl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl] acetate (CID 69053929) is [(3aS,4R,6aR,7R,10S,10aS)-2,2,5,10-tetramethyl-7-prop-1-en-2-yl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl] acetate.
What is the SMILES notation for [(3aS,4R,6aR,7R,10S,10aS)-2,2,5,10-tetramethyl-7-prop-1-en-2-yl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl] acetate?
The canonical SMILES for [(3aS,4R,6aR,7R,10S,10aS)-2,2,5,10-tetramethyl-7-prop-1-en-2-yl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl] acetate is C=C(C)[C@@H]1CC[C@H](C)[C@@]23OC(C)(C)O[C@H]2[C@H](OC(C)=O)C(C)=C[C@H]13.
What is the InChIKey of [(3aS,4R,6aR,7R,10S,10aS)-2,2,5,10-tetramethyl-7-prop-1-en-2-yl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl] acetate?
The InChIKey is CNXVTGLBRFBJKP-GFTCLSJWSA-N. The full InChI is InChI=1S/C20H30O4/c1-11(2)15-9-8-13(4)20-16(15)10-12(3)17(22-14(5)21)18(20)23-19(6,7)24-20/h10,13,15-18H,1,8-9H2,2-7H3/t13-,15-,16+,17+,18-,20-/m0/s1.
What are the key properties of [(3aS,4R,6aR,7R,10S,10aS)-2,2,5,10-tetramethyl-7-prop-1-en-2-yl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl] acetate?
[(3aS,4R,6aR,7R,10S,10aS)-2,2,5,10-tetramethyl-7-prop-1-en-2-yl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl] acetate has a molecular weight of 334.46 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6aR,7R,10S,10aS)-2,2,5,10-tetramethyl-7-prop-1-en-2-yl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxol-4-yl] acetate is sourced from PubChem (CID 69053929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).