9-tert-butyl-2,3,10-trimethoxyspiro[4.5]deca-2,9-diene-1,4-dione

C17H24O5 — CID 102153603

IUPAC9-tert-butyl-2,3,10-trimethoxyspiro[4.5]deca-2,9-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C2(CCCC(C(C)(C)C)=C2OC)C1=O
InChIInChI=1S/C17H24O5/c1-16(2,3)10-8-7-9-17(15(10)22-6)13(18)11(20-4)12(21-5)14(17)19/h7-9H2,1-6H3
InChIKeyKTLLIDPPVBVPIP-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.76
Rot. Bonds3

About 9-tert-butyl-2,3,10-trimethoxyspiro[4.5]deca-2,9-diene-1,4-dione

9-tert-butyl-2,3,10-trimethoxyspiro[4.5]deca-2,9-diene-1,4-dione (PubChem CID 102153603) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is 9-tert-butyl-2,3,10-trimethoxyspiro[4.5]deca-2,9-diene-1,4-dione.

Molecular Properties

Compound Name9-tert-butyl-2,3,10-trimethoxyspiro[4.5]deca-2,9-diene-1,4-dione
PubChem CID102153603
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name9-tert-butyl-2,3,10-trimethoxyspiro[4.5]deca-2,9-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C2(CCCC(C(C)(C)C)=C2OC)C1=O
InChIInChI=1S/C17H24O5/c1-16(2,3)10-8-7-9-17(15(10)22-6)13(18)11(20-4)12(21-5)14(17)19/h7-9H2,1-6H3
InChIKeyKTLLIDPPVBVPIP-UHFFFAOYSA-N
XLogP2.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(10E)-10-(methoxymethylidene)-8,8-dimethyl-1,2-di(propan-2-yloxy)spiro[4.5]dec-1-ene-3,4-dione
CID 11068103
(10Z)-10-(methoxymethylidene)-8,8-dimethyl-1,2-di(propan-2-yloxy)spiro[4.5]dec-1-ene-3,4-dione
CID 11078629
(5S,6R)-10-methoxy-2,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-9-propan-2-ylspiro[4.5]deca-2,9-diene-1,4-dione
CID 16007174
(3aS,7aR)-5,6-dimethoxy-7a-(methoxymethyl)-1,2,3,3a-tetrahydroindene-4,7-dione
CID 16007178
2,3,10-Trimethoxyspiro[4.5]deca-2,9-diene-1,4-dione
CID 86101275
(6R)-2,3,10-trimethoxy-6-methyl-9-propan-2-ylspiro[4.5]deca-2,9-diene-1,4-dione
CID 102153607
(6S)-2,3,10-trimethoxy-6-methyl-9-propan-2-ylspiro[4.5]deca-2,9-diene-1,4-dione
CID 102153608
(6R)-10-methoxy-2,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-9-propan-2-ylspiro[4.5]deca-2,9-diene-1,4-dione
CID 102153610
5-Methoxy-2,2,6,6-tetramethyl-4-pentylcyclohex-4-ene-1,3-dione
CID 122385042
2-(4,4-Dimethylpentyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 158997179

Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-2,3,10-trimethoxyspiro[4.5]deca-2,9-diene-1,4-dione?
The IUPAC name of 9-tert-butyl-2,3,10-trimethoxyspiro[4.5]deca-2,9-diene-1,4-dione (CID 102153603) is 9-tert-butyl-2,3,10-trimethoxyspiro[4.5]deca-2,9-diene-1,4-dione.
What is the SMILES notation for 9-tert-butyl-2,3,10-trimethoxyspiro[4.5]deca-2,9-diene-1,4-dione?
The canonical SMILES for 9-tert-butyl-2,3,10-trimethoxyspiro[4.5]deca-2,9-diene-1,4-dione is COC1=C(OC)C(=O)C2(CCCC(C(C)(C)C)=C2OC)C1=O.
What is the InChIKey of 9-tert-butyl-2,3,10-trimethoxyspiro[4.5]deca-2,9-diene-1,4-dione?
The InChIKey is KTLLIDPPVBVPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5/c1-16(2,3)10-8-7-9-17(15(10)22-6)13(18)11(20-4)12(21-5)14(17)19/h7-9H2,1-6H3.
What are the key properties of 9-tert-butyl-2,3,10-trimethoxyspiro[4.5]deca-2,9-diene-1,4-dione?
9-tert-butyl-2,3,10-trimethoxyspiro[4.5]deca-2,9-diene-1,4-dione has a molecular weight of 308.37 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-2,3,10-trimethoxyspiro[4.5]deca-2,9-diene-1,4-dione is sourced from PubChem (CID 102153603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).