(3aR,5aS,9aS,9bS)-4,5a,9,9-tetramethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-2-one

C21H28O5 — CID 25137129

IUPAC(3aR,5aS,9aS,9bS)-4,5a,9,9-tetramethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-2-one
SMILESCC1=C(CCC2=CC(=O)OC2)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]2OC(=O)O[C@H]12
InChIInChI=1S/C21H28O5/c1-12-14(7-6-13-10-15(22)24-11-13)21(4)9-5-8-20(2,3)18(21)17-16(12)25-19(23)26-17/h10,16-18H,5-9,11H2,1-4H3/t16-,17-,18+,21-/m1/s1
InChIKeySFYOHOSSSYBFMD-DCXXXQMHSA-N
MW360.45 g/mol
LogP4.32
Rot. Bonds3

About (3aR,5aS,9aS,9bS)-4,5a,9,9-tetramethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-2-one

(3aR,5aS,9aS,9bS)-4,5a,9,9-tetramethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-2-one (PubChem CID 25137129) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is (3aR,5aS,9aS,9bS)-4,5a,9,9-tetramethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-2-one.

Molecular Properties

Compound Name(3aR,5aS,9aS,9bS)-4,5a,9,9-tetramethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-2-one
PubChem CID25137129
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name(3aR,5aS,9aS,9bS)-4,5a,9,9-tetramethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-2-one
SMILESCC1=C(CCC2=CC(=O)OC2)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]2OC(=O)O[C@H]12
InChIInChI=1S/C21H28O5/c1-12-14(7-6-13-10-15(22)24-11-13)21(4)9-5-8-20(2,3)18(21)17-16(12)25-19(23)26-17/h10,16-18H,5-9,11H2,1-4H3/t16-,17-,18+,21-/m1/s1
InChIKeySFYOHOSSSYBFMD-DCXXXQMHSA-N
XLogP4.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,5aS,9aS,9bS)-4,5a,9,9-tetramethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-2-one with MolForge

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Related Compounds

3-[2-[(1R,2S,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 122398232
[(1R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 59101580
3-[2-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one
CID 162967990
3-[2-[(4S,4aR,7S,8aS)-4,7-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
CID 163017463
[4,5-dihydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 162935093
[6-hydroxy-8-(hydroxymethyl)-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate
CID 162960737
[8-acetyloxy-3-hydroxy-1,4a,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate
CID 162852845
(2R)-3-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
CID 162978665
(1R,4S,8R,10S,12S)-10-hydroxy-4,7,13,13-tetramethyl-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadeca-2(9),6-diene-3,5,17-trione
CID 100916938
[(1R,3R,4R,4aS,8S,8aS)-8-cyclopentyl-4-hydroxy-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 162833744
3-(4-hydroxypentyl)-2H-furan-5-one
CID 175401766
3-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-2-hydroxyethyl]-2H-furan-5-one
CID 85206432

Frequently Asked Questions

What is the IUPAC name of (3aR,5aS,9aS,9bS)-4,5a,9,9-tetramethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-2-one?
The IUPAC name of (3aR,5aS,9aS,9bS)-4,5a,9,9-tetramethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-2-one (CID 25137129) is (3aR,5aS,9aS,9bS)-4,5a,9,9-tetramethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-2-one.
What is the SMILES notation for (3aR,5aS,9aS,9bS)-4,5a,9,9-tetramethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-2-one?
The canonical SMILES for (3aR,5aS,9aS,9bS)-4,5a,9,9-tetramethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-2-one is CC1=C(CCC2=CC(=O)OC2)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]2OC(=O)O[C@H]12.
What is the InChIKey of (3aR,5aS,9aS,9bS)-4,5a,9,9-tetramethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-2-one?
The InChIKey is SFYOHOSSSYBFMD-DCXXXQMHSA-N. The full InChI is InChI=1S/C21H28O5/c1-12-14(7-6-13-10-15(22)24-11-13)21(4)9-5-8-20(2,3)18(21)17-16(12)25-19(23)26-17/h10,16-18H,5-9,11H2,1-4H3/t16-,17-,18+,21-/m1/s1.
What are the key properties of (3aR,5aS,9aS,9bS)-4,5a,9,9-tetramethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-2-one?
(3aR,5aS,9aS,9bS)-4,5a,9,9-tetramethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-2-one has a molecular weight of 360.45 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aS,9aS,9bS)-4,5a,9,9-tetramethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-2-one is sourced from PubChem (CID 25137129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).