(6R,9R)-4,9-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole

C21H28O2 — CID 10380824

IUPAC(6R,9R)-4,9-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole
SMILESCC(C)=C/C=C\[C@H](C)[C@H]1CC[C@@H](C)c2c1cc(C)c1c2OCO1
InChIInChI=1S/C21H28O2/c1-13(2)7-6-8-14(3)17-10-9-15(4)19-18(17)11-16(5)20-21(19)23-12-22-20/h6-8,11,14-15,17H,9-10,12H2,1-5H3/b8-6-/t14-,15+,17+/m0/s1
InChIKeyUPSJNMZBUCUEDA-JRBCMDNFSA-N
MW312.45 g/mol
LogP5.86
Rot. Bonds3

About (6R,9R)-4,9-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole

(6R,9R)-4,9-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole (PubChem CID 10380824) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is (6R,9R)-4,9-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole.

Molecular Properties

Compound Name(6R,9R)-4,9-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole
PubChem CID10380824
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name(6R,9R)-4,9-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole
SMILESCC(C)=C/C=C\[C@H](C)[C@H]1CC[C@@H](C)c2c1cc(C)c1c2OCO1
InChIInChI=1S/C21H28O2/c1-13(2)7-6-8-14(3)17-10-9-15(4)19-18(17)11-16(5)20-21(19)23-12-22-20/h6-8,11,14-15,17H,9-10,12H2,1-5H3/b8-6-/t14-,15+,17+/m0/s1
InChIKeyUPSJNMZBUCUEDA-JRBCMDNFSA-N
XLogP5.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R,9R)-4,9-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole?
The IUPAC name of (6R,9R)-4,9-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole (CID 10380824) is (6R,9R)-4,9-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole.
What is the SMILES notation for (6R,9R)-4,9-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole?
The canonical SMILES for (6R,9R)-4,9-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole is CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@@H](C)c2c1cc(C)c1c2OCO1.
What is the InChIKey of (6R,9R)-4,9-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole?
The InChIKey is UPSJNMZBUCUEDA-JRBCMDNFSA-N. The full InChI is InChI=1S/C21H28O2/c1-13(2)7-6-8-14(3)17-10-9-15(4)19-18(17)11-16(5)20-21(19)23-12-22-20/h6-8,11,14-15,17H,9-10,12H2,1-5H3/b8-6-/t14-,15+,17+/m0/s1.
What are the key properties of (6R,9R)-4,9-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole?
(6R,9R)-4,9-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole has a molecular weight of 312.45 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R)-4,9-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole is sourced from PubChem (CID 10380824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).