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

C21H32O6 — CID 162651580

IUPAC4-[2-[(1R,3S,3aS,7aS)-1-hydroxy-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@](O)(CCC2=CC(OC)OC2=O)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C21H32O6/c1-6-14(22)16-17-19(2,3)9-7-10-20(17,4)21(24,27-16)11-8-13-12-15(25-5)26-18(13)23/h12,15-17,24H,6-11H2,1-5H3/t15?,16-,17+,20+,21-/m1/s1
InChIKeyAQHGVDZGVWSKBZ-BJFWILHESA-N
MW380.48 g/mol
LogP3.12
Rot. Bonds6

About 4-[2-[(1R,3S,3aS,7aS)-1-hydroxy-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-hydroxy-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 162651580) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is 4-[2-[(1R,3S,3aS,7aS)-1-hydroxy-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-hydroxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl]ethyl]-2-methoxy-2H-furan-5-one
PubChem CID162651580
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name4-[2-[(1R,3S,3aS,7aS)-1-hydroxy-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@](O)(CCC2=CC(OC)OC2=O)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C21H32O6/c1-6-14(22)16-17-19(2,3)9-7-10-20(17,4)21(24,27-16)11-8-13-12-15(25-5)26-18(13)23/h12,15-17,24H,6-11H2,1-5H3/t15?,16-,17+,20+,21-/m1/s1
InChIKeyAQHGVDZGVWSKBZ-BJFWILHESA-N
XLogP3.12
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-[(1R,3S,3aS,7aS)-1-hydroxy-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-hydroxy-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-hydroxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl]ethyl]-2-methoxy-2H-furan-5-one (CID 162651580) is 4-[2-[(1R,3S,3aS,7aS)-1-hydroxy-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-hydroxy-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-hydroxy-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@](O)(CCC2=CC(OC)OC2=O)[C@@]2(C)CCCC(C)(C)[C@H]12.
What is the InChIKey of 4-[2-[(1R,3S,3aS,7aS)-1-hydroxy-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 AQHGVDZGVWSKBZ-BJFWILHESA-N. The full InChI is InChI=1S/C21H32O6/c1-6-14(22)16-17-19(2,3)9-7-10-20(17,4)21(24,27-16)11-8-13-12-15(25-5)26-18(13)23/h12,15-17,24H,6-11H2,1-5H3/t15?,16-,17+,20+,21-/m1/s1.
What are the key properties of 4-[2-[(1R,3S,3aS,7aS)-1-hydroxy-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-hydroxy-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 380.48 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R,3S,3aS,7aS)-1-hydroxy-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 162651580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).