1-[(2R,3R,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-yl]-3-methylbutan-1-one

C15H26O5 — CID 146684382

IUPAC1-[(2R,3R,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)[C@]1(O)O[C@H]2[C@H](CC[C@](C)(O)[C@@H]2O)[C@H]1C
InChIInChI=1S/C15H26O5/c1-8(2)7-11(16)15(19)9(3)10-5-6-14(4,18)13(17)12(10)20-15/h8-10,12-13,17-19H,5-7H2,1-4H3/t9-,10-,12+,13-,14+,15-/m1/s1
InChIKeyKKKOATVJCSRUJL-MDUHGFIHSA-N
MW286.37 g/mol
LogP0.85
Rot. Bonds3

About 1-[(2R,3R,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-yl]-3-methylbutan-1-one

1-[(2R,3R,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-yl]-3-methylbutan-1-one (PubChem CID 146684382) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is 1-[(2R,3R,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(2R,3R,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-yl]-3-methylbutan-1-one
PubChem CID146684382
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name1-[(2R,3R,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)[C@]1(O)O[C@H]2[C@H](CC[C@](C)(O)[C@@H]2O)[C@H]1C
InChIInChI=1S/C15H26O5/c1-8(2)7-11(16)15(19)9(3)10-5-6-14(4,18)13(17)12(10)20-15/h8-10,12-13,17-19H,5-7H2,1-4H3/t9-,10-,12+,13-,14+,15-/m1/s1
InChIKeyKKKOATVJCSRUJL-MDUHGFIHSA-N
XLogP0.85
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(2R,3R,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-yl]-3-methylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[(2R,3R,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-yl]-3-methylbutan-1-one (CID 146684382) is 1-[(2R,3R,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[(2R,3R,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[(2R,3R,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-yl]-3-methylbutan-1-one is CC(C)CC(=O)[C@]1(O)O[C@H]2[C@H](CC[C@](C)(O)[C@@H]2O)[C@H]1C.
What is the InChIKey of 1-[(2R,3R,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-yl]-3-methylbutan-1-one?
The InChIKey is KKKOATVJCSRUJL-MDUHGFIHSA-N. The full InChI is InChI=1S/C15H26O5/c1-8(2)7-11(16)15(19)9(3)10-5-6-14(4,18)13(17)12(10)20-15/h8-10,12-13,17-19H,5-7H2,1-4H3/t9-,10-,12+,13-,14+,15-/m1/s1.
What are the key properties of 1-[(2R,3R,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-yl]-3-methylbutan-1-one?
1-[(2R,3R,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-yl]-3-methylbutan-1-one has a molecular weight of 286.37 g/mol, XLogP of 0.85, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-yl]-3-methylbutan-1-one is sourced from PubChem (CID 146684382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).