(1aR,4R,5S,7aR,7bS)-4,5,7a-trihydroxy-1a,6,6-trimethyl-5,7b-dihydro-4H-oxireno[2,3-h]chromen-2-one

C12H16O6 — CID 25214163

IUPAC(1aR,4R,5S,7aR,7bS)-4,5,7a-trihydroxy-1a,6,6-trimethyl-5,7b-dihydro-4H-oxireno[2,3-h]chromen-2-one
SMILESCC1(C)O[C@]2(O)C(=CC(=O)[C@]3(C)O[C@@H]32)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H16O6/c1-10(2)8(15)7(14)5-4-6(13)11(3)9(17-11)12(5,16)18-10/h4,7-9,14-16H,1-3H3/t7-,8+,9+,11+,12-/m1/s1
InChIKeyHXCWQQKTPFIZQP-RNFDAIKLSA-N
MW256.25 g/mol
LogP-1.13
Rot. Bonds

About (1aR,4R,5S,7aR,7bS)-4,5,7a-trihydroxy-1a,6,6-trimethyl-5,7b-dihydro-4H-oxireno[2,3-h]chromen-2-one

(1aR,4R,5S,7aR,7bS)-4,5,7a-trihydroxy-1a,6,6-trimethyl-5,7b-dihydro-4H-oxireno[2,3-h]chromen-2-one (PubChem CID 25214163) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is (1aR,4R,5S,7aR,7bS)-4,5,7a-trihydroxy-1a,6,6-trimethyl-5,7b-dihydro-4H-oxireno[2,3-h]chromen-2-one.

Molecular Properties

Compound Name(1aR,4R,5S,7aR,7bS)-4,5,7a-trihydroxy-1a,6,6-trimethyl-5,7b-dihydro-4H-oxireno[2,3-h]chromen-2-one
PubChem CID25214163
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name(1aR,4R,5S,7aR,7bS)-4,5,7a-trihydroxy-1a,6,6-trimethyl-5,7b-dihydro-4H-oxireno[2,3-h]chromen-2-one
SMILESCC1(C)O[C@]2(O)C(=CC(=O)[C@]3(C)O[C@@H]32)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H16O6/c1-10(2)8(15)7(14)5-4-6(13)11(3)9(17-11)12(5,16)18-10/h4,7-9,14-16H,1-3H3/t7-,8+,9+,11+,12-/m1/s1
InChIKeyHXCWQQKTPFIZQP-RNFDAIKLSA-N
XLogP-1.13
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1aR,4R,5S,7aR,7bS)-4,5,7a-trihydroxy-1a,6,6-trimethyl-5,7b-dihydro-4H-oxireno[2,3-h]chromen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aR,4R,5S,7aR,7bS)-4,5,7a-trihydroxy-1a,6,6-trimethyl-5,7b-dihydro-4H-oxireno[2,3-h]chromen-2-one?
The IUPAC name of (1aR,4R,5S,7aR,7bS)-4,5,7a-trihydroxy-1a,6,6-trimethyl-5,7b-dihydro-4H-oxireno[2,3-h]chromen-2-one (CID 25214163) is (1aR,4R,5S,7aR,7bS)-4,5,7a-trihydroxy-1a,6,6-trimethyl-5,7b-dihydro-4H-oxireno[2,3-h]chromen-2-one.
What is the SMILES notation for (1aR,4R,5S,7aR,7bS)-4,5,7a-trihydroxy-1a,6,6-trimethyl-5,7b-dihydro-4H-oxireno[2,3-h]chromen-2-one?
The canonical SMILES for (1aR,4R,5S,7aR,7bS)-4,5,7a-trihydroxy-1a,6,6-trimethyl-5,7b-dihydro-4H-oxireno[2,3-h]chromen-2-one is CC1(C)O[C@]2(O)C(=CC(=O)[C@]3(C)O[C@@H]32)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1aR,4R,5S,7aR,7bS)-4,5,7a-trihydroxy-1a,6,6-trimethyl-5,7b-dihydro-4H-oxireno[2,3-h]chromen-2-one?
The InChIKey is HXCWQQKTPFIZQP-RNFDAIKLSA-N. The full InChI is InChI=1S/C12H16O6/c1-10(2)8(15)7(14)5-4-6(13)11(3)9(17-11)12(5,16)18-10/h4,7-9,14-16H,1-3H3/t7-,8+,9+,11+,12-/m1/s1.
What are the key properties of (1aR,4R,5S,7aR,7bS)-4,5,7a-trihydroxy-1a,6,6-trimethyl-5,7b-dihydro-4H-oxireno[2,3-h]chromen-2-one?
(1aR,4R,5S,7aR,7bS)-4,5,7a-trihydroxy-1a,6,6-trimethyl-5,7b-dihydro-4H-oxireno[2,3-h]chromen-2-one has a molecular weight of 256.25 g/mol, XLogP of -1.13, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,4R,5S,7aR,7bS)-4,5,7a-trihydroxy-1a,6,6-trimethyl-5,7b-dihydro-4H-oxireno[2,3-h]chromen-2-one is sourced from PubChem (CID 25214163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).