(6aS,12aR)-5,5-dimethyl-7,12a-dihydro-6aH-isochromeno[4,3-b]chromene-2,3,8,10-tetrol

C18H18O6 — CID 11645621

IUPAC(6aS,12aR)-5,5-dimethyl-7,12a-dihydro-6aH-isochromeno[4,3-b]chromene-2,3,8,10-tetrol
SMILESCC1(C)O[C@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(O)cc21
InChIInChI=1S/C18H18O6/c1-18(2)11-7-14(22)13(21)5-9(11)17-16(24-18)6-10-12(20)3-8(19)4-15(10)23-17/h3-5,7,16-17,19-22H,6H2,1-2H3/t16-,17+/m0/s1
InChIKeyQEJAXMORBPLKCL-DLBZAZTESA-N
MW330.34 g/mol
LogP2.82
Rot. Bonds

About (6aS,12aR)-5,5-dimethyl-7,12a-dihydro-6aH-isochromeno[4,3-b]chromene-2,3,8,10-tetrol

(6aS,12aR)-5,5-dimethyl-7,12a-dihydro-6aH-isochromeno[4,3-b]chromene-2,3,8,10-tetrol (PubChem CID 11645621) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is (6aS,12aR)-5,5-dimethyl-7,12a-dihydro-6aH-isochromeno[4,3-b]chromene-2,3,8,10-tetrol.

Molecular Properties

Compound Name(6aS,12aR)-5,5-dimethyl-7,12a-dihydro-6aH-isochromeno[4,3-b]chromene-2,3,8,10-tetrol
PubChem CID11645621
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name(6aS,12aR)-5,5-dimethyl-7,12a-dihydro-6aH-isochromeno[4,3-b]chromene-2,3,8,10-tetrol
SMILESCC1(C)O[C@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(O)cc21
InChIInChI=1S/C18H18O6/c1-18(2)11-7-14(22)13(21)5-9(11)17-16(24-18)6-10-12(20)3-8(19)4-15(10)23-17/h3-5,7,16-17,19-22H,6H2,1-2H3/t16-,17+/m0/s1
InChIKeyQEJAXMORBPLKCL-DLBZAZTESA-N
XLogP2.82
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aS,12aR)-5,5-dimethyl-7,12a-dihydro-6aH-isochromeno[4,3-b]chromene-2,3,8,10-tetrol?
The IUPAC name of (6aS,12aR)-5,5-dimethyl-7,12a-dihydro-6aH-isochromeno[4,3-b]chromene-2,3,8,10-tetrol (CID 11645621) is (6aS,12aR)-5,5-dimethyl-7,12a-dihydro-6aH-isochromeno[4,3-b]chromene-2,3,8,10-tetrol.
What is the SMILES notation for (6aS,12aR)-5,5-dimethyl-7,12a-dihydro-6aH-isochromeno[4,3-b]chromene-2,3,8,10-tetrol?
The canonical SMILES for (6aS,12aR)-5,5-dimethyl-7,12a-dihydro-6aH-isochromeno[4,3-b]chromene-2,3,8,10-tetrol is CC1(C)O[C@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(O)cc21.
What is the InChIKey of (6aS,12aR)-5,5-dimethyl-7,12a-dihydro-6aH-isochromeno[4,3-b]chromene-2,3,8,10-tetrol?
The InChIKey is QEJAXMORBPLKCL-DLBZAZTESA-N. The full InChI is InChI=1S/C18H18O6/c1-18(2)11-7-14(22)13(21)5-9(11)17-16(24-18)6-10-12(20)3-8(19)4-15(10)23-17/h3-5,7,16-17,19-22H,6H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of (6aS,12aR)-5,5-dimethyl-7,12a-dihydro-6aH-isochromeno[4,3-b]chromene-2,3,8,10-tetrol?
(6aS,12aR)-5,5-dimethyl-7,12a-dihydro-6aH-isochromeno[4,3-b]chromene-2,3,8,10-tetrol has a molecular weight of 330.34 g/mol, XLogP of 2.82, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,12aR)-5,5-dimethyl-7,12a-dihydro-6aH-isochromeno[4,3-b]chromene-2,3,8,10-tetrol is sourced from PubChem (CID 11645621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).