1,3-dioxan-5-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C19H28O4 — CID 23561075

IUPAC1,3-dioxan-5-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC1C(C)C2CC1C1C3CC(C(=O)OC4COCOC4)C(C3)C21
InChIInChI=1S/C19H28O4/c1-9-10(2)14-5-13(9)17-11-3-15(18(14)17)16(4-11)19(20)23-12-6-21-8-22-7-12/h9-18H,3-8H2,1-2H3
InChIKeyQEODDFGKOUQHSO-UHFFFAOYSA-N
MW320.43 g/mol
LogP2.71
Rot. Bonds2

About 1,3-dioxan-5-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

1,3-dioxan-5-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 23561075) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 1,3-dioxan-5-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Name1,3-dioxan-5-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID23561075
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name1,3-dioxan-5-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC1C(C)C2CC1C1C3CC(C(=O)OC4COCOC4)C(C3)C21
InChIInChI=1S/C19H28O4/c1-9-10(2)14-5-13(9)17-11-3-15(18(14)17)16(4-11)19(20)23-12-6-21-8-22-7-12/h9-18H,3-8H2,1-2H3
InChIKeyQEODDFGKOUQHSO-UHFFFAOYSA-N
XLogP2.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxan-5-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of 1,3-dioxan-5-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 23561075) is 1,3-dioxan-5-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for 1,3-dioxan-5-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for 1,3-dioxan-5-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CC1C(C)C2CC1C1C3CC(C(=O)OC4COCOC4)C(C3)C21.
What is the InChIKey of 1,3-dioxan-5-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is QEODDFGKOUQHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-9-10(2)14-5-13(9)17-11-3-15(18(14)17)16(4-11)19(20)23-12-6-21-8-22-7-12/h9-18H,3-8H2,1-2H3.
What are the key properties of 1,3-dioxan-5-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
1,3-dioxan-5-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 320.43 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxan-5-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 23561075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).