(1S,5R)-1,3-diethoxybicyclo[3.3.1]nona-3,7-dien-2-one

C13H18O3 — CID 101058008

IUPAC(1S,5R)-1,3-diethoxybicyclo[3.3.1]nona-3,7-dien-2-one
SMILESCCOC1=C[C@@H]2CC=C[C@@](OCC)(C2)C1=O
InChIInChI=1S/C13H18O3/c1-3-15-11-8-10-6-5-7-13(9-10,12(11)14)16-4-2/h5,7-8,10H,3-4,6,9H2,1-2H3/t10-,13+/m0/s1
InChIKeyALUFGJWALYZCDR-GXFFZTMASA-N
MW222.28 g/mol
LogP2.23
Rot. Bonds4

About (1S,5R)-1,3-diethoxybicyclo[3.3.1]nona-3,7-dien-2-one

(1S,5R)-1,3-diethoxybicyclo[3.3.1]nona-3,7-dien-2-one (PubChem CID 101058008) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (1S,5R)-1,3-diethoxybicyclo[3.3.1]nona-3,7-dien-2-one.

Molecular Properties

Compound Name(1S,5R)-1,3-diethoxybicyclo[3.3.1]nona-3,7-dien-2-one
PubChem CID101058008
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(1S,5R)-1,3-diethoxybicyclo[3.3.1]nona-3,7-dien-2-one
SMILESCCOC1=C[C@@H]2CC=C[C@@](OCC)(C2)C1=O
InChIInChI=1S/C13H18O3/c1-3-15-11-8-10-6-5-7-13(9-10,12(11)14)16-4-2/h5,7-8,10H,3-4,6,9H2,1-2H3/t10-,13+/m0/s1
InChIKeyALUFGJWALYZCDR-GXFFZTMASA-N
XLogP2.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1S,5R)-1,3-diethoxybicyclo[3.3.1]nona-3,7-dien-2-one?
The IUPAC name of (1S,5R)-1,3-diethoxybicyclo[3.3.1]nona-3,7-dien-2-one (CID 101058008) is (1S,5R)-1,3-diethoxybicyclo[3.3.1]nona-3,7-dien-2-one.
What is the SMILES notation for (1S,5R)-1,3-diethoxybicyclo[3.3.1]nona-3,7-dien-2-one?
The canonical SMILES for (1S,5R)-1,3-diethoxybicyclo[3.3.1]nona-3,7-dien-2-one is CCOC1=C[C@@H]2CC=C[C@@](OCC)(C2)C1=O.
What is the InChIKey of (1S,5R)-1,3-diethoxybicyclo[3.3.1]nona-3,7-dien-2-one?
The InChIKey is ALUFGJWALYZCDR-GXFFZTMASA-N. The full InChI is InChI=1S/C13H18O3/c1-3-15-11-8-10-6-5-7-13(9-10,12(11)14)16-4-2/h5,7-8,10H,3-4,6,9H2,1-2H3/t10-,13+/m0/s1.
What are the key properties of (1S,5R)-1,3-diethoxybicyclo[3.3.1]nona-3,7-dien-2-one?
(1S,5R)-1,3-diethoxybicyclo[3.3.1]nona-3,7-dien-2-one has a molecular weight of 222.28 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1,3-diethoxybicyclo[3.3.1]nona-3,7-dien-2-one is sourced from PubChem (CID 101058008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).