(1aS,4S,4aS,6S,8R,8aS)-4-(furan-3-yl)-6-hydroxy-4a,8-dimethyl-1a,4,5,6,7,8-hexahydrooxireno[2,3-d]isochromen-2-one

C15H18O5 — CID 102027798

IUPAC(1aS,4S,4aS,6S,8R,8aS)-4-(furan-3-yl)-6-hydroxy-4a,8-dimethyl-1a,4,5,6,7,8-hexahydrooxireno[2,3-d]isochromen-2-one
SMILESC[C@@H]1C[C@H](O)C[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]132
InChIInChI=1S/C15H18O5/c1-8-5-10(16)6-14(2)11(9-3-4-18-7-9)19-13(17)12-15(8,14)20-12/h3-4,7-8,10-12,16H,5-6H2,1-2H3/t8-,10+,11+,12-,14+,15-/m1/s1
InChIKeyMZTXXUYQONWXTD-RRCQKJJWSA-N
MW278.30 g/mol
LogP1.81
Rot. Bonds1

About (1aS,4S,4aS,6S,8R,8aS)-4-(furan-3-yl)-6-hydroxy-4a,8-dimethyl-1a,4,5,6,7,8-hexahydrooxireno[2,3-d]isochromen-2-one

(1aS,4S,4aS,6S,8R,8aS)-4-(furan-3-yl)-6-hydroxy-4a,8-dimethyl-1a,4,5,6,7,8-hexahydrooxireno[2,3-d]isochromen-2-one (PubChem CID 102027798) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is (1aS,4S,4aS,6S,8R,8aS)-4-(furan-3-yl)-6-hydroxy-4a,8-dimethyl-1a,4,5,6,7,8-hexahydrooxireno[2,3-d]isochromen-2-one.

Molecular Properties

Compound Name(1aS,4S,4aS,6S,8R,8aS)-4-(furan-3-yl)-6-hydroxy-4a,8-dimethyl-1a,4,5,6,7,8-hexahydrooxireno[2,3-d]isochromen-2-one
PubChem CID102027798
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name(1aS,4S,4aS,6S,8R,8aS)-4-(furan-3-yl)-6-hydroxy-4a,8-dimethyl-1a,4,5,6,7,8-hexahydrooxireno[2,3-d]isochromen-2-one
SMILESC[C@@H]1C[C@H](O)C[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]132
InChIInChI=1S/C15H18O5/c1-8-5-10(16)6-14(2)11(9-3-4-18-7-9)19-13(17)12-15(8,14)20-12/h3-4,7-8,10-12,16H,5-6H2,1-2H3/t8-,10+,11+,12-,14+,15-/m1/s1
InChIKeyMZTXXUYQONWXTD-RRCQKJJWSA-N
XLogP1.81
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,7S,8S,12S,13S,15R)-7-(furan-3-yl)-13,15-dihydroxy-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-5,19-dione
CID 6708618
(1R,2R,4R,7S,8R,11S,12S,17R,19R)-7-(furan-3-yl)-19-hydroxy-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-5,15-dione
CID 162956545
(1R,2R,4S,7S,8S,10S,11R,12R,13S,16R)-7-(furan-3-yl)-10,13-dihydroxy-1,8,12,13,15,15-hexamethyl-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecane-5,18-dione
CID 38351506
(1R,2S,4R,7S,8R,10R,11R,12S,13S,18S)-7-(furan-3-yl)-10,13-dihydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione
CID 124870856
(1S,2R,4S,7R,8S,12R,20R)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15-dione
CID 90661950
(1R,4R,6S,8aR)-1-(furan-3-yl)-4,6-dihydroxy-5,8a-dimethyl-4,6,7,8-tetrahydro-1H-isochromen-3-one
CID 24799849
(1S,2S,4S,7S,8S,11R,12S,18R,20R)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,10,15-trione
CID 162935762
(1S,2R,4S,7S,8S,12S,18R,20R)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,10,15-trione
CID 162935761
(1S,2R,4S,7S,8S,11R,12S,18R,20R)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,10,15-trione
CID 101366553
[(1S,2R,4S,12S,15R,19R)-7-(furan-3-yl)-1,8,12,13,15,16,16-heptamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-19-yl] acetate
CID 58100828
(1R,2R,4S,7S,8R,11R,12S,13R,15S,20S)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,14-trioxahexacyclo[9.9.0.02,4.02,8.012,18.013,15]icosane-5,16-dione
CID 163051739
(1R,2R,4S,7S,8S,11S,12R,13S,18S)-7-(furan-3-yl)-13-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione
CID 162987736

Frequently Asked Questions

What is the IUPAC name of (1aS,4S,4aS,6S,8R,8aS)-4-(furan-3-yl)-6-hydroxy-4a,8-dimethyl-1a,4,5,6,7,8-hexahydrooxireno[2,3-d]isochromen-2-one?
The IUPAC name of (1aS,4S,4aS,6S,8R,8aS)-4-(furan-3-yl)-6-hydroxy-4a,8-dimethyl-1a,4,5,6,7,8-hexahydrooxireno[2,3-d]isochromen-2-one (CID 102027798) is (1aS,4S,4aS,6S,8R,8aS)-4-(furan-3-yl)-6-hydroxy-4a,8-dimethyl-1a,4,5,6,7,8-hexahydrooxireno[2,3-d]isochromen-2-one.
What is the SMILES notation for (1aS,4S,4aS,6S,8R,8aS)-4-(furan-3-yl)-6-hydroxy-4a,8-dimethyl-1a,4,5,6,7,8-hexahydrooxireno[2,3-d]isochromen-2-one?
The canonical SMILES for (1aS,4S,4aS,6S,8R,8aS)-4-(furan-3-yl)-6-hydroxy-4a,8-dimethyl-1a,4,5,6,7,8-hexahydrooxireno[2,3-d]isochromen-2-one is C[C@@H]1C[C@H](O)C[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]132.
What is the InChIKey of (1aS,4S,4aS,6S,8R,8aS)-4-(furan-3-yl)-6-hydroxy-4a,8-dimethyl-1a,4,5,6,7,8-hexahydrooxireno[2,3-d]isochromen-2-one?
The InChIKey is MZTXXUYQONWXTD-RRCQKJJWSA-N. The full InChI is InChI=1S/C15H18O5/c1-8-5-10(16)6-14(2)11(9-3-4-18-7-9)19-13(17)12-15(8,14)20-12/h3-4,7-8,10-12,16H,5-6H2,1-2H3/t8-,10+,11+,12-,14+,15-/m1/s1.
What are the key properties of (1aS,4S,4aS,6S,8R,8aS)-4-(furan-3-yl)-6-hydroxy-4a,8-dimethyl-1a,4,5,6,7,8-hexahydrooxireno[2,3-d]isochromen-2-one?
(1aS,4S,4aS,6S,8R,8aS)-4-(furan-3-yl)-6-hydroxy-4a,8-dimethyl-1a,4,5,6,7,8-hexahydrooxireno[2,3-d]isochromen-2-one has a molecular weight of 278.30 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,4S,4aS,6S,8R,8aS)-4-(furan-3-yl)-6-hydroxy-4a,8-dimethyl-1a,4,5,6,7,8-hexahydrooxireno[2,3-d]isochromen-2-one is sourced from PubChem (CID 102027798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).