4-[2-[(1R,3S,3aS,7aS)-1-methoxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl]ethyl]-2-methoxy-2H-furan-5-one

C22H34O6 — CID 162667109

IUPAC4-[2-[(1R,3S,3aS,7aS)-1-methoxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl]ethyl]-2-methoxy-2H-furan-5-one
SMILESCCC(=O)[C@H]1O[C@@](CCC2=CC(OC)OC2=O)(OC)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C22H34O6/c1-7-15(23)17-18-20(2,3)10-8-11-21(18,4)22(26-6,28-17)12-9-14-13-16(25-5)27-19(14)24/h13,16-18H,7-12H2,1-6H3/t16?,17-,18+,21+,22-/m1/s1
InChIKeyHGKFGWPPAJKRST-RSKJECSZSA-N
MW394.51 g/mol
LogP3.78
Rot. Bonds7

About 4-[2-[(1R,3S,3aS,7aS)-1-methoxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl]ethyl]-2-methoxy-2H-furan-5-one

4-[2-[(1R,3S,3aS,7aS)-1-methoxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl]ethyl]-2-methoxy-2H-furan-5-one (PubChem CID 162667109) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is 4-[2-[(1R,3S,3aS,7aS)-1-methoxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl]ethyl]-2-methoxy-2H-furan-5-one.

Molecular Properties

Compound Name4-[2-[(1R,3S,3aS,7aS)-1-methoxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl]ethyl]-2-methoxy-2H-furan-5-one
PubChem CID162667109
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name4-[2-[(1R,3S,3aS,7aS)-1-methoxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl]ethyl]-2-methoxy-2H-furan-5-one
SMILESCCC(=O)[C@H]1O[C@@](CCC2=CC(OC)OC2=O)(OC)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C22H34O6/c1-7-15(23)17-18-20(2,3)10-8-11-21(18,4)22(26-6,28-17)12-9-14-13-16(25-5)27-19(14)24/h13,16-18H,7-12H2,1-6H3/t16?,17-,18+,21+,22-/m1/s1
InChIKeyHGKFGWPPAJKRST-RSKJECSZSA-N
XLogP3.78
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[2-[(1R,3S,3aS,7aS)-1-methoxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl]ethyl]-2-methoxy-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R,3S,3aS,7aS)-1-methoxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl]ethyl]-2-methoxy-2H-furan-5-one?
The IUPAC name of 4-[2-[(1R,3S,3aS,7aS)-1-methoxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl]ethyl]-2-methoxy-2H-furan-5-one (CID 162667109) is 4-[2-[(1R,3S,3aS,7aS)-1-methoxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl]ethyl]-2-methoxy-2H-furan-5-one.
What is the SMILES notation for 4-[2-[(1R,3S,3aS,7aS)-1-methoxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl]ethyl]-2-methoxy-2H-furan-5-one?
The canonical SMILES for 4-[2-[(1R,3S,3aS,7aS)-1-methoxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl]ethyl]-2-methoxy-2H-furan-5-one is CCC(=O)[C@H]1O[C@@](CCC2=CC(OC)OC2=O)(OC)[C@@]2(C)CCCC(C)(C)[C@H]12.
What is the InChIKey of 4-[2-[(1R,3S,3aS,7aS)-1-methoxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl]ethyl]-2-methoxy-2H-furan-5-one?
The InChIKey is HGKFGWPPAJKRST-RSKJECSZSA-N. The full InChI is InChI=1S/C22H34O6/c1-7-15(23)17-18-20(2,3)10-8-11-21(18,4)22(26-6,28-17)12-9-14-13-16(25-5)27-19(14)24/h13,16-18H,7-12H2,1-6H3/t16?,17-,18+,21+,22-/m1/s1.
What are the key properties of 4-[2-[(1R,3S,3aS,7aS)-1-methoxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl]ethyl]-2-methoxy-2H-furan-5-one?
4-[2-[(1R,3S,3aS,7aS)-1-methoxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl]ethyl]-2-methoxy-2H-furan-5-one has a molecular weight of 394.51 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R,3S,3aS,7aS)-1-methoxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl]ethyl]-2-methoxy-2H-furan-5-one is sourced from PubChem (CID 162667109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).