(5aS,8aR)-5-propan-2-ylidene-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

C16H16O4 — CID 71220166

IUPAC(5aS,8aR)-5-propan-2-ylidene-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
SMILESCC(C)=C1c2cc3c(cc2C[C@H]2C(=O)OC[C@H]12)OCO3
InChIInChI=1S/C16H16O4/c1-8(2)15-10-5-14-13(19-7-20-14)4-9(10)3-11-12(15)6-18-16(11)17/h4-5,11-12H,3,6-7H2,1-2H3/t11-,12+/m1/s1
InChIKeyLMIAKPGBBYKUKI-NEPJUHHUSA-N
MW272.30 g/mol
LogP2.55
Rot. Bonds

About (5aS,8aR)-5-propan-2-ylidene-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

(5aS,8aR)-5-propan-2-ylidene-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (PubChem CID 71220166) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is (5aS,8aR)-5-propan-2-ylidene-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one.

Molecular Properties

Compound Name(5aS,8aR)-5-propan-2-ylidene-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
PubChem CID71220166
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name(5aS,8aR)-5-propan-2-ylidene-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
SMILESCC(C)=C1c2cc3c(cc2C[C@H]2C(=O)OC[C@H]12)OCO3
InChIInChI=1S/C16H16O4/c1-8(2)15-10-5-14-13(19-7-20-14)4-9(10)3-11-12(15)6-18-16(11)17/h4-5,11-12H,3,6-7H2,1-2H3/t11-,12+/m1/s1
InChIKeyLMIAKPGBBYKUKI-NEPJUHHUSA-N
XLogP2.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5aS,8aR)-5-propan-2-ylidene-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one with MolForge

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Related Compounds

(5aR,8aR)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one
CID 71220428
6,8,8a,9-tetrahydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-one
CID 154326263
(9R,13R)-5-hydroxy-3,4-dimethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-10-one
CID 102061567
(6R)-6-methyl-6,7-dihydro-5H-benzo[f][1,3]benzodioxol-8-one
CID 134967336
6-bromo-5,6-dihydrocyclopenta[f][1,3]benzodioxol-7-one
CID 10944996
(3,4,5-trimethoxy-10-oxo-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl) 2-methylbut-2-enoate
CID 3036956
6-methyl-8,9-dihydrothiepino[4,5-f][1,3]benzodioxol-5-one
CID 142631341
methyl (6S,8R)-6-ethyl-5-oxo-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-8-carboxylate
CID 10828611
6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-6-ylazanium
CID 51419396
cyclopenta[f][1,3]benzodioxole-5,7-dione
CID 11127061
N-[(6R)-8-oxo-6,7-dihydro-5H-benzo[f][1,3]benzodioxol-6-yl]benzamide
CID 132582403
(6R,8S)-8-methyl-7-oxo-5,6,8,9-tetrahydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid
CID 154163930

Frequently Asked Questions

What is the IUPAC name of (5aS,8aR)-5-propan-2-ylidene-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The IUPAC name of (5aS,8aR)-5-propan-2-ylidene-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (CID 71220166) is (5aS,8aR)-5-propan-2-ylidene-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one.
What is the SMILES notation for (5aS,8aR)-5-propan-2-ylidene-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The canonical SMILES for (5aS,8aR)-5-propan-2-ylidene-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is CC(C)=C1c2cc3c(cc2C[C@H]2C(=O)OC[C@H]12)OCO3.
What is the InChIKey of (5aS,8aR)-5-propan-2-ylidene-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The InChIKey is LMIAKPGBBYKUKI-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H16O4/c1-8(2)15-10-5-14-13(19-7-20-14)4-9(10)3-11-12(15)6-18-16(11)17/h4-5,11-12H,3,6-7H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of (5aS,8aR)-5-propan-2-ylidene-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
(5aS,8aR)-5-propan-2-ylidene-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one has a molecular weight of 272.30 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aR)-5-propan-2-ylidene-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 71220166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).