(6aR,7R,8S,10aS)-8-methyl-7-[2-[(3S)-5-oxooxolan-3-yl]ethyl]-5,6,6a,7,8,10-hexahydro-1H-benzo[d][2]benzofuran-3,9-dione

C19H24O5 — CID 44575288

IUPAC(6aR,7R,8S,10aS)-8-methyl-7-[2-[(3S)-5-oxooxolan-3-yl]ethyl]-5,6,6a,7,8,10-hexahydro-1H-benzo[d][2]benzofuran-3,9-dione
SMILESC[C@@H]1C(=O)C[C@@]23COC(=O)C2=CCC[C@@H]3[C@H]1CC[C@@H]1COC(=O)C1
InChIInChI=1S/C19H24O5/c1-11-13(6-5-12-7-17(21)23-9-12)14-3-2-4-15-18(22)24-10-19(14,15)8-16(11)20/h4,11-14H,2-3,5-10H2,1H3/t11-,12-,13-,14+,19-/m0/s1
InChIKeyICFFHPZZHODBJN-NNSCZBDESA-N
MW332.40 g/mol
LogP2.43
Rot. Bonds3

About (6aR,7R,8S,10aS)-8-methyl-7-[2-[(3S)-5-oxooxolan-3-yl]ethyl]-5,6,6a,7,8,10-hexahydro-1H-benzo[d][2]benzofuran-3,9-dione

(6aR,7R,8S,10aS)-8-methyl-7-[2-[(3S)-5-oxooxolan-3-yl]ethyl]-5,6,6a,7,8,10-hexahydro-1H-benzo[d][2]benzofuran-3,9-dione (PubChem CID 44575288) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is (6aR,7R,8S,10aS)-8-methyl-7-[2-[(3S)-5-oxooxolan-3-yl]ethyl]-5,6,6a,7,8,10-hexahydro-1H-benzo[d][2]benzofuran-3,9-dione.

Molecular Properties

Compound Name(6aR,7R,8S,10aS)-8-methyl-7-[2-[(3S)-5-oxooxolan-3-yl]ethyl]-5,6,6a,7,8,10-hexahydro-1H-benzo[d][2]benzofuran-3,9-dione
PubChem CID44575288
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name(6aR,7R,8S,10aS)-8-methyl-7-[2-[(3S)-5-oxooxolan-3-yl]ethyl]-5,6,6a,7,8,10-hexahydro-1H-benzo[d][2]benzofuran-3,9-dione
SMILESC[C@@H]1C(=O)C[C@@]23COC(=O)C2=CCC[C@@H]3[C@H]1CC[C@@H]1COC(=O)C1
InChIInChI=1S/C19H24O5/c1-11-13(6-5-12-7-17(21)23-9-12)14-3-2-4-15-18(22)24-10-19(14,15)8-16(11)20/h4,11-14H,2-3,5-10H2,1H3/t11-,12-,13-,14+,19-/m0/s1
InChIKeyICFFHPZZHODBJN-NNSCZBDESA-N
XLogP2.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6aR,7R,8S,10aS)-8-methyl-7-[2-[(3S)-5-oxooxolan-3-yl]ethyl]-5,6,6a,7,8,10-hexahydro-1H-benzo[d][2]benzofuran-3,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,8S,10aS)-8-methyl-7-[2-[(3S)-5-oxooxolan-3-yl]ethyl]-5,6,6a,7,8,10-hexahydro-1H-benzo[d][2]benzofuran-3,9-dione?
The IUPAC name of (6aR,7R,8S,10aS)-8-methyl-7-[2-[(3S)-5-oxooxolan-3-yl]ethyl]-5,6,6a,7,8,10-hexahydro-1H-benzo[d][2]benzofuran-3,9-dione (CID 44575288) is (6aR,7R,8S,10aS)-8-methyl-7-[2-[(3S)-5-oxooxolan-3-yl]ethyl]-5,6,6a,7,8,10-hexahydro-1H-benzo[d][2]benzofuran-3,9-dione.
What is the SMILES notation for (6aR,7R,8S,10aS)-8-methyl-7-[2-[(3S)-5-oxooxolan-3-yl]ethyl]-5,6,6a,7,8,10-hexahydro-1H-benzo[d][2]benzofuran-3,9-dione?
The canonical SMILES for (6aR,7R,8S,10aS)-8-methyl-7-[2-[(3S)-5-oxooxolan-3-yl]ethyl]-5,6,6a,7,8,10-hexahydro-1H-benzo[d][2]benzofuran-3,9-dione is C[C@@H]1C(=O)C[C@@]23COC(=O)C2=CCC[C@@H]3[C@H]1CC[C@@H]1COC(=O)C1.
What is the InChIKey of (6aR,7R,8S,10aS)-8-methyl-7-[2-[(3S)-5-oxooxolan-3-yl]ethyl]-5,6,6a,7,8,10-hexahydro-1H-benzo[d][2]benzofuran-3,9-dione?
The InChIKey is ICFFHPZZHODBJN-NNSCZBDESA-N. The full InChI is InChI=1S/C19H24O5/c1-11-13(6-5-12-7-17(21)23-9-12)14-3-2-4-15-18(22)24-10-19(14,15)8-16(11)20/h4,11-14H,2-3,5-10H2,1H3/t11-,12-,13-,14+,19-/m0/s1.
What are the key properties of (6aR,7R,8S,10aS)-8-methyl-7-[2-[(3S)-5-oxooxolan-3-yl]ethyl]-5,6,6a,7,8,10-hexahydro-1H-benzo[d][2]benzofuran-3,9-dione?
(6aR,7R,8S,10aS)-8-methyl-7-[2-[(3S)-5-oxooxolan-3-yl]ethyl]-5,6,6a,7,8,10-hexahydro-1H-benzo[d][2]benzofuran-3,9-dione has a molecular weight of 332.40 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,8S,10aS)-8-methyl-7-[2-[(3S)-5-oxooxolan-3-yl]ethyl]-5,6,6a,7,8,10-hexahydro-1H-benzo[d][2]benzofuran-3,9-dione is sourced from PubChem (CID 44575288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).