ethyl 6-[(3,8,8-trimethyl-6,10-dioxaspiro[4.5]decane-3-carbonyl)amino]spiro[2.5]oct-6-ene-7-carboxylate

C23H35NO5 — CID 123377457

IUPACethyl 6-[(3,8,8-trimethyl-6,10-dioxaspiro[4.5]decane-3-carbonyl)amino]spiro[2.5]oct-6-ene-7-carboxylate
SMILESCCOC(=O)C1=C(NC(=O)C2(C)CCC3(C2)OCC(C)(C)CO3)CCC2(CC2)C1
InChIInChI=1S/C23H35NO5/c1-5-27-18(25)16-12-22(9-10-22)7-6-17(16)24-19(26)21(4)8-11-23(13-21)28-14-20(2,3)15-29-23/h5-15H2,1-4H3,(H,24,26)
InChIKeyHNDCUMORTGOULF-UHFFFAOYSA-N
MW405.54 g/mol
LogP3.84
Rot. Bonds4

About ethyl 6-[(3,8,8-trimethyl-6,10-dioxaspiro[4.5]decane-3-carbonyl)amino]spiro[2.5]oct-6-ene-7-carboxylate

ethyl 6-[(3,8,8-trimethyl-6,10-dioxaspiro[4.5]decane-3-carbonyl)amino]spiro[2.5]oct-6-ene-7-carboxylate (PubChem CID 123377457) has the molecular formula C23H35NO5 and a molecular weight of 405.54 g/mol. Its IUPAC name is ethyl 6-[(3,8,8-trimethyl-6,10-dioxaspiro[4.5]decane-3-carbonyl)amino]spiro[2.5]oct-6-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3,8,8-trimethyl-6,10-dioxaspiro[4.5]decane-3-carbonyl)amino]spiro[2.5]oct-6-ene-7-carboxylate
PubChem CID123377457
Molecular FormulaC23H35NO5
Molecular Weight405.54 g/mol
Exact Mass405.25
IUPAC Nameethyl 6-[(3,8,8-trimethyl-6,10-dioxaspiro[4.5]decane-3-carbonyl)amino]spiro[2.5]oct-6-ene-7-carboxylate
SMILESCCOC(=O)C1=C(NC(=O)C2(C)CCC3(C2)OCC(C)(C)CO3)CCC2(CC2)C1
InChIInChI=1S/C23H35NO5/c1-5-27-18(25)16-12-22(9-10-22)7-6-17(16)24-19(26)21(4)8-11-23(13-21)28-14-20(2,3)15-29-23/h5-15H2,1-4H3,(H,24,26)
InChIKeyHNDCUMORTGOULF-UHFFFAOYSA-N
XLogP3.84
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3,8,8-trimethyl-6,10-dioxaspiro[4.5]decane-3-carbonyl)amino]spiro[2.5]oct-6-ene-7-carboxylate?
The IUPAC name of ethyl 6-[(3,8,8-trimethyl-6,10-dioxaspiro[4.5]decane-3-carbonyl)amino]spiro[2.5]oct-6-ene-7-carboxylate (CID 123377457) is ethyl 6-[(3,8,8-trimethyl-6,10-dioxaspiro[4.5]decane-3-carbonyl)amino]spiro[2.5]oct-6-ene-7-carboxylate.
What is the SMILES notation for ethyl 6-[(3,8,8-trimethyl-6,10-dioxaspiro[4.5]decane-3-carbonyl)amino]spiro[2.5]oct-6-ene-7-carboxylate?
The canonical SMILES for ethyl 6-[(3,8,8-trimethyl-6,10-dioxaspiro[4.5]decane-3-carbonyl)amino]spiro[2.5]oct-6-ene-7-carboxylate is CCOC(=O)C1=C(NC(=O)C2(C)CCC3(C2)OCC(C)(C)CO3)CCC2(CC2)C1.
What is the InChIKey of ethyl 6-[(3,8,8-trimethyl-6,10-dioxaspiro[4.5]decane-3-carbonyl)amino]spiro[2.5]oct-6-ene-7-carboxylate?
The InChIKey is HNDCUMORTGOULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO5/c1-5-27-18(25)16-12-22(9-10-22)7-6-17(16)24-19(26)21(4)8-11-23(13-21)28-14-20(2,3)15-29-23/h5-15H2,1-4H3,(H,24,26).
What are the key properties of ethyl 6-[(3,8,8-trimethyl-6,10-dioxaspiro[4.5]decane-3-carbonyl)amino]spiro[2.5]oct-6-ene-7-carboxylate?
ethyl 6-[(3,8,8-trimethyl-6,10-dioxaspiro[4.5]decane-3-carbonyl)amino]spiro[2.5]oct-6-ene-7-carboxylate has a molecular weight of 405.54 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(3,8,8-trimethyl-6,10-dioxaspiro[4.5]decane-3-carbonyl)amino]spiro[2.5]oct-6-ene-7-carboxylate is sourced from PubChem (CID 123377457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).