4-methoxy-3',4,6b-trimethylspiro[1a,2,3a,5,6,6a-hexahydroindeno[4,5-b]oxirene-3,5'-furan]-2'-one

C16H22O4 — CID 163113958

IUPAC4-methoxy-3',4,6b-trimethylspiro[1a,2,3a,5,6,6a-hexahydroindeno[4,5-b]oxirene-3,5'-furan]-2'-one
SMILESCOC1(C)CCC2C1C1(C=C(C)C(=O)O1)CC1OC12C
InChIInChI=1S/C16H22O4/c1-9-7-16(20-13(9)17)8-11-15(3,19-11)10-5-6-14(2,18-4)12(10)16/h7,10-12H,5-6,8H2,1-4H3
InChIKeyUIUDDPLGRFHTPN-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.22
Rot. Bonds1

About 4-methoxy-3',4,6b-trimethylspiro[1a,2,3a,5,6,6a-hexahydroindeno[4,5-b]oxirene-3,5'-furan]-2'-one

4-methoxy-3',4,6b-trimethylspiro[1a,2,3a,5,6,6a-hexahydroindeno[4,5-b]oxirene-3,5'-furan]-2'-one (PubChem CID 163113958) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-methoxy-3',4,6b-trimethylspiro[1a,2,3a,5,6,6a-hexahydroindeno[4,5-b]oxirene-3,5'-furan]-2'-one.

Molecular Properties

Compound Name4-methoxy-3',4,6b-trimethylspiro[1a,2,3a,5,6,6a-hexahydroindeno[4,5-b]oxirene-3,5'-furan]-2'-one
PubChem CID163113958
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name4-methoxy-3',4,6b-trimethylspiro[1a,2,3a,5,6,6a-hexahydroindeno[4,5-b]oxirene-3,5'-furan]-2'-one
SMILESCOC1(C)CCC2C1C1(C=C(C)C(=O)O1)CC1OC12C
InChIInChI=1S/C16H22O4/c1-9-7-16(20-13(9)17)8-11-15(3,19-11)10-5-6-14(2,18-4)12(10)16/h7,10-12H,5-6,8H2,1-4H3
InChIKeyUIUDDPLGRFHTPN-UHFFFAOYSA-N
XLogP2.22
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-methoxy-3',4,6b-trimethylspiro[1a,2,3a,5,6,6a-hexahydroindeno[4,5-b]oxirene-3,5'-furan]-2'-one with MolForge

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Related Compounds

(1aR,3S,3aR,4R,6aS,6bS)-4-methoxy-3',4,6b-trimethylspiro[1a,2,3a,5,6,6a-hexahydroindeno[4,5-b]oxirene-3,5'-furan]-2'-one
CID 163113959
8-methoxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
CID 72815139
(1R,3R,4R)-1,4,8-trihydroxy-3'-methylspiro[2,4-dihydro-1H-naphthalene-3,5'-furan]-2'-one
CID 24970871
3,6,6,10-tetramethyl-1-oxaspiro[4.5]deca-3,9-dien-2-one
CID 591522
[3-methyl-2-oxo-8-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-1,6-dioxaspiro[4.4]non-3-en-7-yl] acetate
CID 163023603
8-methoxy-3,8,12-trimethyl-4,14-dioxatricyclo[9.3.0.03,5]tetradec-11-en-13-one
CID 162925443
(1R,3Z,5R,8R,9S)-8-methoxy-4,8,11,11-tetramethylbicyclo[7.2.0]undec-3-en-5-ol
CID 15837288
2,4-dimethoxy-4-methyl-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-ol
CID 123229081
(1R,2R,4S)-2-methoxy-2-methylbicyclo[2.2.1]heptan-7-one
CID 10931654
4-hydroxy-2,2-dimethyl-3,4,4a,10a-tetrahydrobenzo[g]chromene-5,10-dione
CID 162817724
(4S,4aR,10aR)-4-hydroxy-2,2-dimethyl-3,4,4a,10a-tetrahydrobenzo[g]chromene-5,10-dione
CID 132989066
(1S,4R,8S,21R)-3',4,6,12,17,17-hexamethylspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,5'-furan]-2',18-dione
CID 6711550

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3',4,6b-trimethylspiro[1a,2,3a,5,6,6a-hexahydroindeno[4,5-b]oxirene-3,5'-furan]-2'-one?
The IUPAC name of 4-methoxy-3',4,6b-trimethylspiro[1a,2,3a,5,6,6a-hexahydroindeno[4,5-b]oxirene-3,5'-furan]-2'-one (CID 163113958) is 4-methoxy-3',4,6b-trimethylspiro[1a,2,3a,5,6,6a-hexahydroindeno[4,5-b]oxirene-3,5'-furan]-2'-one.
What is the SMILES notation for 4-methoxy-3',4,6b-trimethylspiro[1a,2,3a,5,6,6a-hexahydroindeno[4,5-b]oxirene-3,5'-furan]-2'-one?
The canonical SMILES for 4-methoxy-3',4,6b-trimethylspiro[1a,2,3a,5,6,6a-hexahydroindeno[4,5-b]oxirene-3,5'-furan]-2'-one is COC1(C)CCC2C1C1(C=C(C)C(=O)O1)CC1OC12C.
What is the InChIKey of 4-methoxy-3',4,6b-trimethylspiro[1a,2,3a,5,6,6a-hexahydroindeno[4,5-b]oxirene-3,5'-furan]-2'-one?
The InChIKey is UIUDDPLGRFHTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-9-7-16(20-13(9)17)8-11-15(3,19-11)10-5-6-14(2,18-4)12(10)16/h7,10-12H,5-6,8H2,1-4H3.
What are the key properties of 4-methoxy-3',4,6b-trimethylspiro[1a,2,3a,5,6,6a-hexahydroindeno[4,5-b]oxirene-3,5'-furan]-2'-one?
4-methoxy-3',4,6b-trimethylspiro[1a,2,3a,5,6,6a-hexahydroindeno[4,5-b]oxirene-3,5'-furan]-2'-one has a molecular weight of 278.35 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3',4,6b-trimethylspiro[1a,2,3a,5,6,6a-hexahydroindeno[4,5-b]oxirene-3,5'-furan]-2'-one is sourced from PubChem (CID 163113958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).