(3aR,6S,7aS)-3a,6-dihydroxy-4,4,7a-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-2-one

C11H18O4 — CID 10910889

IUPAC(3aR,6S,7aS)-3a,6-dihydroxy-4,4,7a-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-2-one
SMILESCC1(C)C[C@H](O)C[C@]2(C)OC(=O)C[C@@]12O
InChIInChI=1S/C11H18O4/c1-9(2)4-7(12)5-10(3)11(9,14)6-8(13)15-10/h7,12,14H,4-6H2,1-3H3/t7-,10-,11+/m0/s1
InChIKeyXSZPDSCYNQJNEM-BKDNQFJXSA-N
MW214.26 g/mol
LogP0.60
Rot. Bonds

About (3aR,6S,7aS)-3a,6-dihydroxy-4,4,7a-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-2-one

(3aR,6S,7aS)-3a,6-dihydroxy-4,4,7a-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-2-one (PubChem CID 10910889) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is (3aR,6S,7aS)-3a,6-dihydroxy-4,4,7a-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aR,6S,7aS)-3a,6-dihydroxy-4,4,7a-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-2-one
PubChem CID10910889
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name(3aR,6S,7aS)-3a,6-dihydroxy-4,4,7a-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-2-one
SMILESCC1(C)C[C@H](O)C[C@]2(C)OC(=O)C[C@@]12O
InChIInChI=1S/C11H18O4/c1-9(2)4-7(12)5-10(3)11(9,14)6-8(13)15-10/h7,12,14H,4-6H2,1-3H3/t7-,10-,11+/m0/s1
InChIKeyXSZPDSCYNQJNEM-BKDNQFJXSA-N
XLogP0.60
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,6S,7aS)-3a,6-dihydroxy-4,4,7a-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-2-one with MolForge

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Related Compounds

(3S,3aS,5aS,6S,9S,9aR,9bS)-6,9,9a-trihydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 101673683
Lactinolide
CID 14336593
Sterebin O
CID 102128883
3-butylidene-4,5,6,7-tetrahydro-6,7-dihydroxy-1(3H)-isobenzofuranone
CID 44145628
2-[(2'R,3S,4S,4aS,7S,8R,8aS)-3-hydroxy-2',4-bis(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid
CID 44400290
LAGOCHILIN_met007
CID 7061078
paralemnolide A
CID 163011182
(3aS,6S,7aR)-3a,6-dihydroxy-4,4,7a-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-2-one
CID 11063789
[(2R,3aS,6S,7aS)-2,3a-dihydroxy-4,4,7a-trimethyl-3-oxo-6,7-dihydro-5H-1-benzofuran-6-yl] acetate
CID 11097675
(3S,3aS,5aS,6S,8S,9R,9aS,9bS)-6,8,9-trihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
CID 14194096
(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

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aS)-3a,6-dihydroxy-4,4,7a-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-2-one?
The IUPAC name of (3aR,6S,7aS)-3a,6-dihydroxy-4,4,7a-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-2-one (CID 10910889) is (3aR,6S,7aS)-3a,6-dihydroxy-4,4,7a-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-2-one.
What is the SMILES notation for (3aR,6S,7aS)-3a,6-dihydroxy-4,4,7a-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-2-one?
The canonical SMILES for (3aR,6S,7aS)-3a,6-dihydroxy-4,4,7a-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-2-one is CC1(C)C[C@H](O)C[C@]2(C)OC(=O)C[C@@]12O.
What is the InChIKey of (3aR,6S,7aS)-3a,6-dihydroxy-4,4,7a-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-2-one?
The InChIKey is XSZPDSCYNQJNEM-BKDNQFJXSA-N. The full InChI is InChI=1S/C11H18O4/c1-9(2)4-7(12)5-10(3)11(9,14)6-8(13)15-10/h7,12,14H,4-6H2,1-3H3/t7-,10-,11+/m0/s1.
What are the key properties of (3aR,6S,7aS)-3a,6-dihydroxy-4,4,7a-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-2-one?
(3aR,6S,7aS)-3a,6-dihydroxy-4,4,7a-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-2-one has a molecular weight of 214.26 g/mol, XLogP of 0.60, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aS)-3a,6-dihydroxy-4,4,7a-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-2-one is sourced from PubChem (CID 10910889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).