(3aS,4R,6R,7S,7aS)-6,7-dihydroxy-4-(methoxymethyl)-6-methyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-3-one

C11H18O5 — CID 10955371

IUPAC(3aS,4R,6R,7S,7aS)-6,7-dihydroxy-4-(methoxymethyl)-6-methyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-3-one
SMILESCOC[C@@H]1C[C@@](C)(O)[C@@H](O)[C@H]2OCC(=O)[C@@H]12
InChIInChI=1S/C11H18O5/c1-11(14)3-6(4-15-2)8-7(12)5-16-9(8)10(11)13/h6,8-10,13-14H,3-5H2,1-2H3/t6-,8+,9-,10-,11+/m0/s1
InChIKeySZFREEYAOYLHKM-RPQMDJCFSA-N
MW230.26 g/mol
LogP-0.65
Rot. Bonds2

About (3aS,4R,6R,7S,7aS)-6,7-dihydroxy-4-(methoxymethyl)-6-methyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-3-one

(3aS,4R,6R,7S,7aS)-6,7-dihydroxy-4-(methoxymethyl)-6-methyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-3-one (PubChem CID 10955371) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is (3aS,4R,6R,7S,7aS)-6,7-dihydroxy-4-(methoxymethyl)-6-methyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-3-one.

Molecular Properties

Compound Name(3aS,4R,6R,7S,7aS)-6,7-dihydroxy-4-(methoxymethyl)-6-methyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-3-one
PubChem CID10955371
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name(3aS,4R,6R,7S,7aS)-6,7-dihydroxy-4-(methoxymethyl)-6-methyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-3-one
SMILESCOC[C@@H]1C[C@@](C)(O)[C@@H](O)[C@H]2OCC(=O)[C@@H]12
InChIInChI=1S/C11H18O5/c1-11(14)3-6(4-15-2)8-7(12)5-16-9(8)10(11)13/h6,8-10,13-14H,3-5H2,1-2H3/t6-,8+,9-,10-,11+/m0/s1
InChIKeySZFREEYAOYLHKM-RPQMDJCFSA-N
XLogP-0.65
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS,4R,6R,7S,7aS)-6,7-dihydroxy-4-(methoxymethyl)-6-methyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-3-one with MolForge

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Launch Full Analysis

Related Compounds

Acremine Q
CID 72191330
[(2R,3aS,6S,7aS)-2,3a-dihydroxy-4,4,7a-trimethyl-3-oxo-6,7-dihydro-5H-1-benzofuran-6-yl] acetate
CID 11097675
(3aS,6S,7R,7aS)-6,7-dihydroxy-6-methylhexahydro-2H-spiro-(benzofuran-3,2'-oxiran)-2-one
CID 71655105
(2,3a-dihydroxy-4,4,7a-trimethyl-3-oxo-6,7-dihydro-5H-1-benzofuran-6-yl) acetate
CID 73837163
(6S,7R,7aS)-6,7-dihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzouran-2-one
CID 139588648
Rigidoporone B
CID 146682518
1-[(2R,3R,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzouran-2-yl]-3-methylbutan-1-one
CID 146684382
(1S,3S,4R,7S,8S,9S,10R)-7,9-dihydroxy-3,7-dimethyl-10-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecan-6-one
CID 162945818
3,4,5-Trimethoxy-9-oxo-8-oxabicyclo[4.3.0]nonane-7-carboxylic acid
CID 3818645
(1R,3R,7R,9R)-7-(2-hydroxypropan-2-yl)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one
CID 10732978
(2r,3r)-2,3-Dihydroxy-2-methyl-5-(1-methoxy-1-methylethyl)cyclohexan-1-one
CID 129743901
2-Methyl-2-methoxy-3-hydroxy-5-(2'-methoxyisopropyl)cyclohexanone
CID 129812375

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6R,7S,7aS)-6,7-dihydroxy-4-(methoxymethyl)-6-methyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-3-one?
The IUPAC name of (3aS,4R,6R,7S,7aS)-6,7-dihydroxy-4-(methoxymethyl)-6-methyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-3-one (CID 10955371) is (3aS,4R,6R,7S,7aS)-6,7-dihydroxy-4-(methoxymethyl)-6-methyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-3-one.
What is the SMILES notation for (3aS,4R,6R,7S,7aS)-6,7-dihydroxy-4-(methoxymethyl)-6-methyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-3-one?
The canonical SMILES for (3aS,4R,6R,7S,7aS)-6,7-dihydroxy-4-(methoxymethyl)-6-methyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-3-one is COC[C@@H]1C[C@@](C)(O)[C@@H](O)[C@H]2OCC(=O)[C@@H]12.
What is the InChIKey of (3aS,4R,6R,7S,7aS)-6,7-dihydroxy-4-(methoxymethyl)-6-methyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-3-one?
The InChIKey is SZFREEYAOYLHKM-RPQMDJCFSA-N. The full InChI is InChI=1S/C11H18O5/c1-11(14)3-6(4-15-2)8-7(12)5-16-9(8)10(11)13/h6,8-10,13-14H,3-5H2,1-2H3/t6-,8+,9-,10-,11+/m0/s1.
What are the key properties of (3aS,4R,6R,7S,7aS)-6,7-dihydroxy-4-(methoxymethyl)-6-methyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-3-one?
(3aS,4R,6R,7S,7aS)-6,7-dihydroxy-4-(methoxymethyl)-6-methyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-3-one has a molecular weight of 230.26 g/mol, XLogP of -0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6R,7S,7aS)-6,7-dihydroxy-4-(methoxymethyl)-6-methyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-3-one is sourced from PubChem (CID 10955371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).