[(1R,7S)-9-oxo-8-oxatricyclo[5.3.1.02,6]undecan-10-yl]methyl prop-2-enoate

C14H18O4 — CID 101367201

IUPAC[(1R,7S)-9-oxo-8-oxatricyclo[5.3.1.02,6]undecan-10-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1C(=O)O[C@H]2C[C@@H]1C1CCCC12
InChIInChI=1S/C14H18O4/c1-2-13(15)17-7-11-10-6-12(18-14(11)16)9-5-3-4-8(9)10/h2,8-12H,1,3-7H2/t8?,9?,10-,11?,12+/m1/s1
InChIKeyKGKBNFLJVYPBSN-HCZNEQIXSA-N
MW250.29 g/mol
LogP1.69
Rot. Bonds3

About [(1R,7S)-9-oxo-8-oxatricyclo[5.3.1.02,6]undecan-10-yl]methyl prop-2-enoate

[(1R,7S)-9-oxo-8-oxatricyclo[5.3.1.02,6]undecan-10-yl]methyl prop-2-enoate (PubChem CID 101367201) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is [(1R,7S)-9-oxo-8-oxatricyclo[5.3.1.02,6]undecan-10-yl]methyl prop-2-enoate.

Molecular Properties

Compound Name[(1R,7S)-9-oxo-8-oxatricyclo[5.3.1.02,6]undecan-10-yl]methyl prop-2-enoate
PubChem CID101367201
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name[(1R,7S)-9-oxo-8-oxatricyclo[5.3.1.02,6]undecan-10-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1C(=O)O[C@H]2C[C@@H]1C1CCCC12
InChIInChI=1S/C14H18O4/c1-2-13(15)17-7-11-10-6-12(18-14(11)16)9-5-3-4-8(9)10/h2,8-12H,1,3-7H2/t8?,9?,10-,11?,12+/m1/s1
InChIKeyKGKBNFLJVYPBSN-HCZNEQIXSA-N
XLogP1.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2R,6S,7R,8R,9S)-9-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl prop-2-enoate
CID 129490885
[(1S,2R,6R,7R,8R,9S)-9-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl prop-2-enoate
CID 129490884
(5-methyl-2-oxooxolan-3-yl)methyl prop-2-enoate
CID 163217032
oxetan-2-ylmethyl prop-2-enoate
CID 23067256
[(2R)-oxolan-2-yl]methyl prop-2-enoate
CID 736022
ethene;oxolan-2-ylmethyl prop-2-enoate
CID 70419708
oxiran-2-ylmethyl prop-2-enoate;sulfane
CID 174424436
(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)methyl prop-2-enoate
CID 154536495
(3-prop-2-enoyloxyoxan-2-yl)methyl prop-2-enoate
CID 137428547
ethanol;oxiran-2-ylmethyl prop-2-enoate
CID 87285027
[3-(prop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl prop-2-enoate
CID 91104364
[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl)oxy]ethyl] prop-2-enoate
CID 150021563

Frequently Asked Questions

What is the IUPAC name of [(1R,7S)-9-oxo-8-oxatricyclo[5.3.1.02,6]undecan-10-yl]methyl prop-2-enoate?
The IUPAC name of [(1R,7S)-9-oxo-8-oxatricyclo[5.3.1.02,6]undecan-10-yl]methyl prop-2-enoate (CID 101367201) is [(1R,7S)-9-oxo-8-oxatricyclo[5.3.1.02,6]undecan-10-yl]methyl prop-2-enoate.
What is the SMILES notation for [(1R,7S)-9-oxo-8-oxatricyclo[5.3.1.02,6]undecan-10-yl]methyl prop-2-enoate?
The canonical SMILES for [(1R,7S)-9-oxo-8-oxatricyclo[5.3.1.02,6]undecan-10-yl]methyl prop-2-enoate is C=CC(=O)OCC1C(=O)O[C@H]2C[C@@H]1C1CCCC12.
What is the InChIKey of [(1R,7S)-9-oxo-8-oxatricyclo[5.3.1.02,6]undecan-10-yl]methyl prop-2-enoate?
The InChIKey is KGKBNFLJVYPBSN-HCZNEQIXSA-N. The full InChI is InChI=1S/C14H18O4/c1-2-13(15)17-7-11-10-6-12(18-14(11)16)9-5-3-4-8(9)10/h2,8-12H,1,3-7H2/t8?,9?,10-,11?,12+/m1/s1.
What are the key properties of [(1R,7S)-9-oxo-8-oxatricyclo[5.3.1.02,6]undecan-10-yl]methyl prop-2-enoate?
[(1R,7S)-9-oxo-8-oxatricyclo[5.3.1.02,6]undecan-10-yl]methyl prop-2-enoate has a molecular weight of 250.29 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,7S)-9-oxo-8-oxatricyclo[5.3.1.02,6]undecan-10-yl]methyl prop-2-enoate is sourced from PubChem (CID 101367201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).