methyl (1R,5S)-6,7-dioxabicyclo[3.2.2]nona-3,8-diene-8-carboxylate

C9H10O4 — CID 10583568

IUPACmethyl (1R,5S)-6,7-dioxabicyclo[3.2.2]nona-3,8-diene-8-carboxylate
SMILESCOC(=O)C1=C[C@@H]2C=CC[C@H]1OO2
InChIInChI=1S/C9H10O4/c1-11-9(10)7-5-6-3-2-4-8(7)13-12-6/h2-3,5-6,8H,4H2,1H3/t6-,8+/m0/s1
InChIKeyNXANTCMNUHDZQU-POYBYMJQSA-N
MW182.18 g/mol
LogP0.74
Rot. Bonds1

About methyl (1R,5S)-6,7-dioxabicyclo[3.2.2]nona-3,8-diene-8-carboxylate

methyl (1R,5S)-6,7-dioxabicyclo[3.2.2]nona-3,8-diene-8-carboxylate (PubChem CID 10583568) has the molecular formula C9H10O4 and a molecular weight of 182.18 g/mol. Its IUPAC name is methyl (1R,5S)-6,7-dioxabicyclo[3.2.2]nona-3,8-diene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-6,7-dioxabicyclo[3.2.2]nona-3,8-diene-8-carboxylate
PubChem CID10583568
Molecular FormulaC9H10O4
Molecular Weight182.18 g/mol
Exact Mass182.06
IUPAC Namemethyl (1R,5S)-6,7-dioxabicyclo[3.2.2]nona-3,8-diene-8-carboxylate
SMILESCOC(=O)C1=C[C@@H]2C=CC[C@H]1OO2
InChIInChI=1S/C9H10O4/c1-11-9(10)7-5-6-3-2-4-8(7)13-12-6/h2-3,5-6,8H,4H2,1H3/t6-,8+/m0/s1
InChIKeyNXANTCMNUHDZQU-POYBYMJQSA-N
XLogP0.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-6,7-dioxabicyclo[3.2.2]nona-3,8-diene-8-carboxylate?
The IUPAC name of methyl (1R,5S)-6,7-dioxabicyclo[3.2.2]nona-3,8-diene-8-carboxylate (CID 10583568) is methyl (1R,5S)-6,7-dioxabicyclo[3.2.2]nona-3,8-diene-8-carboxylate.
What is the SMILES notation for methyl (1R,5S)-6,7-dioxabicyclo[3.2.2]nona-3,8-diene-8-carboxylate?
The canonical SMILES for methyl (1R,5S)-6,7-dioxabicyclo[3.2.2]nona-3,8-diene-8-carboxylate is COC(=O)C1=C[C@@H]2C=CC[C@H]1OO2.
What is the InChIKey of methyl (1R,5S)-6,7-dioxabicyclo[3.2.2]nona-3,8-diene-8-carboxylate?
The InChIKey is NXANTCMNUHDZQU-POYBYMJQSA-N. The full InChI is InChI=1S/C9H10O4/c1-11-9(10)7-5-6-3-2-4-8(7)13-12-6/h2-3,5-6,8H,4H2,1H3/t6-,8+/m0/s1.
What are the key properties of methyl (1R,5S)-6,7-dioxabicyclo[3.2.2]nona-3,8-diene-8-carboxylate?
methyl (1R,5S)-6,7-dioxabicyclo[3.2.2]nona-3,8-diene-8-carboxylate has a molecular weight of 182.18 g/mol, XLogP of 0.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-6,7-dioxabicyclo[3.2.2]nona-3,8-diene-8-carboxylate is sourced from PubChem (CID 10583568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).