(3aS,6S,7R,7aS)-6,7-dihydroxy-6-methylspiro[4,5,7,7a-tetrahydro-3aH-1-benzofuran-3,2'-oxirane]-2-one

C10H14O5 — CID 71655105

IUPAC(3aS,6S,7R,7aS)-6,7-dihydroxy-6-methylspiro[4,5,7,7a-tetrahydro-3aH-1-benzofuran-3,2'-oxirane]-2-one
SMILESC[C@]1(O)CC[C@H]2[C@H](OC(=O)C23CO3)[C@H]1O
InChIInChI=1S/C10H14O5/c1-9(13)3-2-5-6(7(9)11)15-8(12)10(5)4-14-10/h5-7,11,13H,2-4H2,1H3/t5-,6-,7+,9-,10?/m0/s1
InChIKeyXBSLSVHALDMLEQ-DJGCSZQWSA-N
MW214.22 g/mol
LogP-0.80
Rot. Bonds

About (3aS,6S,7R,7aS)-6,7-dihydroxy-6-methylspiro[4,5,7,7a-tetrahydro-3aH-1-benzofuran-3,2'-oxirane]-2-one

(3aS,6S,7R,7aS)-6,7-dihydroxy-6-methylspiro[4,5,7,7a-tetrahydro-3aH-1-benzofuran-3,2'-oxirane]-2-one (PubChem CID 71655105) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is (3aS,6S,7R,7aS)-6,7-dihydroxy-6-methylspiro[4,5,7,7a-tetrahydro-3aH-1-benzofuran-3,2'-oxirane]-2-one.

Molecular Properties

Compound Name(3aS,6S,7R,7aS)-6,7-dihydroxy-6-methylspiro[4,5,7,7a-tetrahydro-3aH-1-benzofuran-3,2'-oxirane]-2-one
PubChem CID71655105
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name(3aS,6S,7R,7aS)-6,7-dihydroxy-6-methylspiro[4,5,7,7a-tetrahydro-3aH-1-benzofuran-3,2'-oxirane]-2-one
SMILESC[C@]1(O)CC[C@H]2[C@H](OC(=O)C23CO3)[C@H]1O
InChIInChI=1S/C10H14O5/c1-9(13)3-2-5-6(7(9)11)15-8(12)10(5)4-14-10/h5-7,11,13H,2-4H2,1H3/t5-,6-,7+,9-,10?/m0/s1
InChIKeyXBSLSVHALDMLEQ-DJGCSZQWSA-N
XLogP-0.80
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6S,7R,7aS)-6,7-dihydroxy-6-methylspiro[4,5,7,7a-tetrahydro-3aH-1-benzofuran-3,2'-oxirane]-2-one?
The IUPAC name of (3aS,6S,7R,7aS)-6,7-dihydroxy-6-methylspiro[4,5,7,7a-tetrahydro-3aH-1-benzofuran-3,2'-oxirane]-2-one (CID 71655105) is (3aS,6S,7R,7aS)-6,7-dihydroxy-6-methylspiro[4,5,7,7a-tetrahydro-3aH-1-benzofuran-3,2'-oxirane]-2-one.
What is the SMILES notation for (3aS,6S,7R,7aS)-6,7-dihydroxy-6-methylspiro[4,5,7,7a-tetrahydro-3aH-1-benzofuran-3,2'-oxirane]-2-one?
The canonical SMILES for (3aS,6S,7R,7aS)-6,7-dihydroxy-6-methylspiro[4,5,7,7a-tetrahydro-3aH-1-benzofuran-3,2'-oxirane]-2-one is C[C@]1(O)CC[C@H]2[C@H](OC(=O)C23CO3)[C@H]1O.
What is the InChIKey of (3aS,6S,7R,7aS)-6,7-dihydroxy-6-methylspiro[4,5,7,7a-tetrahydro-3aH-1-benzofuran-3,2'-oxirane]-2-one?
The InChIKey is XBSLSVHALDMLEQ-DJGCSZQWSA-N. The full InChI is InChI=1S/C10H14O5/c1-9(13)3-2-5-6(7(9)11)15-8(12)10(5)4-14-10/h5-7,11,13H,2-4H2,1H3/t5-,6-,7+,9-,10?/m0/s1.
What are the key properties of (3aS,6S,7R,7aS)-6,7-dihydroxy-6-methylspiro[4,5,7,7a-tetrahydro-3aH-1-benzofuran-3,2'-oxirane]-2-one?
(3aS,6S,7R,7aS)-6,7-dihydroxy-6-methylspiro[4,5,7,7a-tetrahydro-3aH-1-benzofuran-3,2'-oxirane]-2-one has a molecular weight of 214.22 g/mol, XLogP of -0.80, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,7R,7aS)-6,7-dihydroxy-6-methylspiro[4,5,7,7a-tetrahydro-3aH-1-benzofuran-3,2'-oxirane]-2-one is sourced from PubChem (CID 71655105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).