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]-2H-furan-5-one

C21H32O5 — CID 162659166

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]-2H-furan-5-one
SMILESCCC(=O)[C@H]1O[C@@](CCC2=CCOC2=O)(OC)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C21H32O5/c1-6-15(22)16-17-19(2,3)10-7-11-20(17,4)21(24-5,26-16)12-8-14-9-13-25-18(14)23/h9,16-17H,6-8,10-13H2,1-5H3/t16-,17+,20+,21-/m1/s1
InChIKeyHHWUQHDMJSKVOC-SQBLYHGDSA-N
MW364.48 g/mol
LogP3.80
Rot. Bonds6

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]-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]-2H-furan-5-one (PubChem CID 162659166) has the molecular formula C21H32O5 and a molecular weight of 364.48 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]-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]-2H-furan-5-one
PubChem CID162659166
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
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]-2H-furan-5-one
SMILESCCC(=O)[C@H]1O[C@@](CCC2=CCOC2=O)(OC)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C21H32O5/c1-6-15(22)16-17-19(2,3)10-7-11-20(17,4)21(24-5,26-16)12-8-14-9-13-25-18(14)23/h9,16-17H,6-8,10-13H2,1-5H3/t16-,17+,20+,21-/m1/s1
InChIKeyHHWUQHDMJSKVOC-SQBLYHGDSA-N
XLogP3.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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]-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]-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]-2H-furan-5-one (CID 162659166) 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]-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]-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]-2H-furan-5-one is CCC(=O)[C@H]1O[C@@](CCC2=CCOC2=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]-2H-furan-5-one?
The InChIKey is HHWUQHDMJSKVOC-SQBLYHGDSA-N. The full InChI is InChI=1S/C21H32O5/c1-6-15(22)16-17-19(2,3)10-7-11-20(17,4)21(24-5,26-16)12-8-14-9-13-25-18(14)23/h9,16-17H,6-8,10-13H2,1-5H3/t16-,17+,20+,21-/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]-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]-2H-furan-5-one has a molecular weight of 364.48 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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]-2H-furan-5-one is sourced from PubChem (CID 162659166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).