(3R,3aS,7aS)-7-methyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3,3a,4,7a-tetrahydro-2-benzofuran-1,5-dione

C14H18O5 — CID 53381344

IUPAC(3R,3aS,7aS)-7-methyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3,3a,4,7a-tetrahydro-2-benzofuran-1,5-dione
SMILESCC1=CC(=O)C[C@H]2[C@@H]1C(=O)O[C@@H]2CC1(C)OCCO1
InChIInChI=1S/C14H18O5/c1-8-5-9(15)6-10-11(19-13(16)12(8)10)7-14(2)17-3-4-18-14/h5,10-12H,3-4,6-7H2,1-2H3/t10-,11-,12-/m1/s1
InChIKeyRPDXPEHSPXBZAZ-IJLUTSLNSA-N
MW266.29 g/mol
LogP1.22
Rot. Bonds2

About (3R,3aS,7aS)-7-methyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3,3a,4,7a-tetrahydro-2-benzofuran-1,5-dione

(3R,3aS,7aS)-7-methyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3,3a,4,7a-tetrahydro-2-benzofuran-1,5-dione (PubChem CID 53381344) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is (3R,3aS,7aS)-7-methyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3,3a,4,7a-tetrahydro-2-benzofuran-1,5-dione.

Molecular Properties

Compound Name(3R,3aS,7aS)-7-methyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3,3a,4,7a-tetrahydro-2-benzofuran-1,5-dione
PubChem CID53381344
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name(3R,3aS,7aS)-7-methyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3,3a,4,7a-tetrahydro-2-benzofuran-1,5-dione
SMILESCC1=CC(=O)C[C@H]2[C@@H]1C(=O)O[C@@H]2CC1(C)OCCO1
InChIInChI=1S/C14H18O5/c1-8-5-9(15)6-10-11(19-13(16)12(8)10)7-14(2)17-3-4-18-14/h5,10-12H,3-4,6-7H2,1-2H3/t10-,11-,12-/m1/s1
InChIKeyRPDXPEHSPXBZAZ-IJLUTSLNSA-N
XLogP1.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R,3aS,7aS)-7-methyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3,3a,4,7a-tetrahydro-2-benzofuran-1,5-dione with MolForge

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Related Compounds

Yonarolide
CID 15227437
Methyl 3-oxo-3a-prop-2-enylspiro[1,2,4,6-tetrahydroindene-5,2'-1,3-dioxolane]-1-carboxylate
CID 13396911
(1'R,3'aR,8'aS,9'S,9'aS)-9'-acetyl-1'-methylspiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-3'-one
CID 59426492
(3'S,3'aR,4'R,4'aR,9'aS)-3',4'-dimethylspiro[1,3-dioxolane-2,6'-3,3a,4,4a,5,7,8,9a-octahydrobenzo[f][2]benzofuran]-1'-one
CID 59975408
(1'R,3'aR,9'aS)-1',9'-dimethylspiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-3'-one
CID 59975412
(1'R,3'aR,8'aS,9'aS)-1'-methylspiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-3'-one
CID 70859664
(3R,3aS,4S,7aR)-4-acetyl-5-ethyl-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one
CID 71206125
1'-Methylspiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-3'-one
CID 77931880
7-methyl-3a-(oxolan-2-yl)-7aH-2-benzofuran-1,3,4,5-tetrone
CID 141517984
[(E)-7-(1,4-dioxaspiro[4.4]nonan-8-yl)-4-methyl-6-oxooct-4-en-2-yl] acetate
CID 143907239
[(3R,3aR,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] methyl carbonate
CID 904544
[(3R,3aR,4R,9aR,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] methyl carbonate
CID 904545

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aS)-7-methyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3,3a,4,7a-tetrahydro-2-benzofuran-1,5-dione?
The IUPAC name of (3R,3aS,7aS)-7-methyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3,3a,4,7a-tetrahydro-2-benzofuran-1,5-dione (CID 53381344) is (3R,3aS,7aS)-7-methyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3,3a,4,7a-tetrahydro-2-benzofuran-1,5-dione.
What is the SMILES notation for (3R,3aS,7aS)-7-methyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3,3a,4,7a-tetrahydro-2-benzofuran-1,5-dione?
The canonical SMILES for (3R,3aS,7aS)-7-methyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3,3a,4,7a-tetrahydro-2-benzofuran-1,5-dione is CC1=CC(=O)C[C@H]2[C@@H]1C(=O)O[C@@H]2CC1(C)OCCO1.
What is the InChIKey of (3R,3aS,7aS)-7-methyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3,3a,4,7a-tetrahydro-2-benzofuran-1,5-dione?
The InChIKey is RPDXPEHSPXBZAZ-IJLUTSLNSA-N. The full InChI is InChI=1S/C14H18O5/c1-8-5-9(15)6-10-11(19-13(16)12(8)10)7-14(2)17-3-4-18-14/h5,10-12H,3-4,6-7H2,1-2H3/t10-,11-,12-/m1/s1.
What are the key properties of (3R,3aS,7aS)-7-methyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3,3a,4,7a-tetrahydro-2-benzofuran-1,5-dione?
(3R,3aS,7aS)-7-methyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3,3a,4,7a-tetrahydro-2-benzofuran-1,5-dione has a molecular weight of 266.29 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aS)-7-methyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3,3a,4,7a-tetrahydro-2-benzofuran-1,5-dione is sourced from PubChem (CID 53381344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).