6,6-dimethyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-5,7-dihydro-1-benzofuran-4-one

C14H20O6 — CID 102277917

IUPAC6,6-dimethyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-5,7-dihydro-1-benzofuran-4-one
SMILESCC1(C)CC(=O)c2cc([C@@H](O)[C@H](O)[C@H](O)CO)oc2C1
InChIInChI=1S/C14H20O6/c1-14(2)4-8(16)7-3-10(20-11(7)5-14)13(19)12(18)9(17)6-15/h3,9,12-13,15,17-19H,4-6H2,1-2H3/t9-,12-,13-/m1/s1
InChIKeyWFXNYPTZWIFVNN-OASPWFOLSA-N
MW284.31 g/mol
LogP0.18
Rot. Bonds4

About 6,6-dimethyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-5,7-dihydro-1-benzofuran-4-one

6,6-dimethyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-5,7-dihydro-1-benzofuran-4-one (PubChem CID 102277917) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is 6,6-dimethyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-5,7-dihydro-1-benzofuran-4-one.

Molecular Properties

Compound Name6,6-dimethyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-5,7-dihydro-1-benzofuran-4-one
PubChem CID102277917
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name6,6-dimethyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-5,7-dihydro-1-benzofuran-4-one
SMILESCC1(C)CC(=O)c2cc([C@@H](O)[C@H](O)[C@H](O)CO)oc2C1
InChIInChI=1S/C14H20O6/c1-14(2)4-8(16)7-3-10(20-11(7)5-14)13(19)12(18)9(17)6-15/h3,9,12-13,15,17-19H,4-6H2,1-2H3/t9-,12-,13-/m1/s1
InChIKeyWFXNYPTZWIFVNN-OASPWFOLSA-N
XLogP0.18
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 6,6-dimethyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-5,7-dihydro-1-benzofuran-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-5,7-dihydro-1-benzofuran-4-one?
The IUPAC name of 6,6-dimethyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-5,7-dihydro-1-benzofuran-4-one (CID 102277917) is 6,6-dimethyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-5,7-dihydro-1-benzofuran-4-one.
What is the SMILES notation for 6,6-dimethyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-5,7-dihydro-1-benzofuran-4-one?
The canonical SMILES for 6,6-dimethyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-5,7-dihydro-1-benzofuran-4-one is CC1(C)CC(=O)c2cc([C@@H](O)[C@H](O)[C@H](O)CO)oc2C1.
What is the InChIKey of 6,6-dimethyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-5,7-dihydro-1-benzofuran-4-one?
The InChIKey is WFXNYPTZWIFVNN-OASPWFOLSA-N. The full InChI is InChI=1S/C14H20O6/c1-14(2)4-8(16)7-3-10(20-11(7)5-14)13(19)12(18)9(17)6-15/h3,9,12-13,15,17-19H,4-6H2,1-2H3/t9-,12-,13-/m1/s1.
What are the key properties of 6,6-dimethyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-5,7-dihydro-1-benzofuran-4-one?
6,6-dimethyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-5,7-dihydro-1-benzofuran-4-one has a molecular weight of 284.31 g/mol, XLogP of 0.18, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-5,7-dihydro-1-benzofuran-4-one is sourced from PubChem (CID 102277917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).