(4aR,8R,8aR)-8-(1,3-benzodioxol-5-yl)-1,4,4a,7,8,8a-hexahydroisochromen-3-one

C16H16O4 — CID 15071344

IUPAC(4aR,8R,8aR)-8-(1,3-benzodioxol-5-yl)-1,4,4a,7,8,8a-hexahydroisochromen-3-one
SMILESO=C1C[C@@H]2C=CC[C@@H](c3ccc4c(c3)OCO4)[C@@H]2CO1
InChIInChI=1S/C16H16O4/c17-16-7-10-2-1-3-12(13(10)8-18-16)11-4-5-14-15(6-11)20-9-19-14/h1-2,4-6,10,12-13H,3,7-9H2/t10-,12-,13+/m0/s1
InChIKeyDPTJADZZWIWDEH-WCFLWFBJSA-N
MW272.30 g/mol
LogP2.64
Rot. Bonds1

About (4aR,8R,8aR)-8-(1,3-benzodioxol-5-yl)-1,4,4a,7,8,8a-hexahydroisochromen-3-one

(4aR,8R,8aR)-8-(1,3-benzodioxol-5-yl)-1,4,4a,7,8,8a-hexahydroisochromen-3-one (PubChem CID 15071344) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is (4aR,8R,8aR)-8-(1,3-benzodioxol-5-yl)-1,4,4a,7,8,8a-hexahydroisochromen-3-one.

Molecular Properties

Compound Name(4aR,8R,8aR)-8-(1,3-benzodioxol-5-yl)-1,4,4a,7,8,8a-hexahydroisochromen-3-one
PubChem CID15071344
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name(4aR,8R,8aR)-8-(1,3-benzodioxol-5-yl)-1,4,4a,7,8,8a-hexahydroisochromen-3-one
SMILESO=C1C[C@@H]2C=CC[C@@H](c3ccc4c(c3)OCO4)[C@@H]2CO1
InChIInChI=1S/C16H16O4/c17-16-7-10-2-1-3-12(13(10)8-18-16)11-4-5-14-15(6-11)20-9-19-14/h1-2,4-6,10,12-13H,3,7-9H2/t10-,12-,13+/m0/s1
InChIKeyDPTJADZZWIWDEH-WCFLWFBJSA-N
XLogP2.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,6S)-6-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-amine;hydrochloride
CID 131875726
5-[(3R,6R)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole
CID 101066122
(1R,3aR,4S,6aS)-1,4-bis(1,3-benzodioxol-5-yl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 92542340
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997
(1S,4S,5R)-5-(1,3-benzodioxol-5-yl)cyclohex-2-ene-1,4-diol
CID 53349691
(4S)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-3,4-dihydrochromen-2-one
CID 6540066
(4S)-4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]oxolan-2-one
CID 163601574
(3S,7R,7aR)-7-(1,3-benzodioxol-5-yl)-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
CID 10403907
(4R)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one;(4S)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one
CID 160618933
(3S,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-ol
CID 10988689
5-(2-isocyanatocyclopropyl)-1,3-benzodioxole
CID 82076677
4-(1,3-benzodioxol-5-yl)-1-hydroxypyrrolidin-2-one
CID 18961179

Frequently Asked Questions

What is the IUPAC name of (4aR,8R,8aR)-8-(1,3-benzodioxol-5-yl)-1,4,4a,7,8,8a-hexahydroisochromen-3-one?
The IUPAC name of (4aR,8R,8aR)-8-(1,3-benzodioxol-5-yl)-1,4,4a,7,8,8a-hexahydroisochromen-3-one (CID 15071344) is (4aR,8R,8aR)-8-(1,3-benzodioxol-5-yl)-1,4,4a,7,8,8a-hexahydroisochromen-3-one.
What is the SMILES notation for (4aR,8R,8aR)-8-(1,3-benzodioxol-5-yl)-1,4,4a,7,8,8a-hexahydroisochromen-3-one?
The canonical SMILES for (4aR,8R,8aR)-8-(1,3-benzodioxol-5-yl)-1,4,4a,7,8,8a-hexahydroisochromen-3-one is O=C1C[C@@H]2C=CC[C@@H](c3ccc4c(c3)OCO4)[C@@H]2CO1.
What is the InChIKey of (4aR,8R,8aR)-8-(1,3-benzodioxol-5-yl)-1,4,4a,7,8,8a-hexahydroisochromen-3-one?
The InChIKey is DPTJADZZWIWDEH-WCFLWFBJSA-N. The full InChI is InChI=1S/C16H16O4/c17-16-7-10-2-1-3-12(13(10)8-18-16)11-4-5-14-15(6-11)20-9-19-14/h1-2,4-6,10,12-13H,3,7-9H2/t10-,12-,13+/m0/s1.
What are the key properties of (4aR,8R,8aR)-8-(1,3-benzodioxol-5-yl)-1,4,4a,7,8,8a-hexahydroisochromen-3-one?
(4aR,8R,8aR)-8-(1,3-benzodioxol-5-yl)-1,4,4a,7,8,8a-hexahydroisochromen-3-one has a molecular weight of 272.30 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8R,8aR)-8-(1,3-benzodioxol-5-yl)-1,4,4a,7,8,8a-hexahydroisochromen-3-one is sourced from PubChem (CID 15071344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).