(10-formyl-5-oxo-2-propan-2-yl-4-oxatricyclo[4.3.1.03,7]decan-2-yl) (E)-but-2-enoate

C17H22O5 — CID 89040522

IUPAC(10-formyl-5-oxo-2-propan-2-yl-4-oxatricyclo[4.3.1.03,7]decan-2-yl) (E)-but-2-enoate
SMILESC/C=C/C(=O)OC1(C(C)C)C2CCC3C(C(=O)OC31)C2C=O
InChIInChI=1S/C17H22O5/c1-4-5-13(19)22-17(9(2)3)12-7-6-10-14(11(12)8-18)16(20)21-15(10)17/h4-5,8-12,14-15H,6-7H2,1-3H3/b5-4+
InChIKeyIKOYZELWHHUTKF-SNAWJCMRSA-N
MW306.36 g/mol
LogP1.90
Rot. Bonds4

About (10-formyl-5-oxo-2-propan-2-yl-4-oxatricyclo[4.3.1.03,7]decan-2-yl) (E)-but-2-enoate

(10-formyl-5-oxo-2-propan-2-yl-4-oxatricyclo[4.3.1.03,7]decan-2-yl) (E)-but-2-enoate (PubChem CID 89040522) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is (10-formyl-5-oxo-2-propan-2-yl-4-oxatricyclo[4.3.1.03,7]decan-2-yl) (E)-but-2-enoate.

Molecular Properties

Compound Name(10-formyl-5-oxo-2-propan-2-yl-4-oxatricyclo[4.3.1.03,7]decan-2-yl) (E)-but-2-enoate
PubChem CID89040522
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name(10-formyl-5-oxo-2-propan-2-yl-4-oxatricyclo[4.3.1.03,7]decan-2-yl) (E)-but-2-enoate
SMILESC/C=C/C(=O)OC1(C(C)C)C2CCC3C(C(=O)OC31)C2C=O
InChIInChI=1S/C17H22O5/c1-4-5-13(19)22-17(9(2)3)12-7-6-10-14(11(12)8-18)16(20)21-15(10)17/h4-5,8-12,14-15H,6-7H2,1-3H3/b5-4+
InChIKeyIKOYZELWHHUTKF-SNAWJCMRSA-N
XLogP1.90
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10-formyl-5-oxo-2-propan-2-yl-4-oxatricyclo[4.3.1.03,7]decan-2-yl) (E)-but-2-enoate?
The IUPAC name of (10-formyl-5-oxo-2-propan-2-yl-4-oxatricyclo[4.3.1.03,7]decan-2-yl) (E)-but-2-enoate (CID 89040522) is (10-formyl-5-oxo-2-propan-2-yl-4-oxatricyclo[4.3.1.03,7]decan-2-yl) (E)-but-2-enoate.
What is the SMILES notation for (10-formyl-5-oxo-2-propan-2-yl-4-oxatricyclo[4.3.1.03,7]decan-2-yl) (E)-but-2-enoate?
The canonical SMILES for (10-formyl-5-oxo-2-propan-2-yl-4-oxatricyclo[4.3.1.03,7]decan-2-yl) (E)-but-2-enoate is C/C=C/C(=O)OC1(C(C)C)C2CCC3C(C(=O)OC31)C2C=O.
What is the InChIKey of (10-formyl-5-oxo-2-propan-2-yl-4-oxatricyclo[4.3.1.03,7]decan-2-yl) (E)-but-2-enoate?
The InChIKey is IKOYZELWHHUTKF-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H22O5/c1-4-5-13(19)22-17(9(2)3)12-7-6-10-14(11(12)8-18)16(20)21-15(10)17/h4-5,8-12,14-15H,6-7H2,1-3H3/b5-4+.
What are the key properties of (10-formyl-5-oxo-2-propan-2-yl-4-oxatricyclo[4.3.1.03,7]decan-2-yl) (E)-but-2-enoate?
(10-formyl-5-oxo-2-propan-2-yl-4-oxatricyclo[4.3.1.03,7]decan-2-yl) (E)-but-2-enoate has a molecular weight of 306.36 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10-formyl-5-oxo-2-propan-2-yl-4-oxatricyclo[4.3.1.03,7]decan-2-yl) (E)-but-2-enoate is sourced from PubChem (CID 89040522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).