(4aS,12bS)-8,10-dihydroxy-2-(hydroxymethyl)-5,5-dimethyl-3,4,4a,12b-tetrahydronaphtho[2,3-c]isochromene-7,12-dione

C20H20O6 — CID 162927949

IUPAC(4aS,12bS)-8,10-dihydroxy-2-(hydroxymethyl)-5,5-dimethyl-3,4,4a,12b-tetrahydronaphtho[2,3-c]isochromene-7,12-dione
SMILESCC1(C)OC2=C(C(=O)c3cc(O)cc(O)c3C2=O)[C@H]2C=C(CO)CC[C@@H]21
InChIInChI=1S/C20H20O6/c1-20(2)13-4-3-9(8-21)5-11(13)16-17(24)12-6-10(22)7-14(23)15(12)18(25)19(16)26-20/h5-7,11,13,21-23H,3-4,8H2,1-2H3/t11-,13-/m0/s1
InChIKeyPTWDQKQKJHACJW-AAEUAGOBSA-N
MW356.37 g/mol
LogP2.48
Rot. Bonds1

About (4aS,12bS)-8,10-dihydroxy-2-(hydroxymethyl)-5,5-dimethyl-3,4,4a,12b-tetrahydronaphtho[2,3-c]isochromene-7,12-dione

(4aS,12bS)-8,10-dihydroxy-2-(hydroxymethyl)-5,5-dimethyl-3,4,4a,12b-tetrahydronaphtho[2,3-c]isochromene-7,12-dione (PubChem CID 162927949) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is (4aS,12bS)-8,10-dihydroxy-2-(hydroxymethyl)-5,5-dimethyl-3,4,4a,12b-tetrahydronaphtho[2,3-c]isochromene-7,12-dione.

Molecular Properties

Compound Name(4aS,12bS)-8,10-dihydroxy-2-(hydroxymethyl)-5,5-dimethyl-3,4,4a,12b-tetrahydronaphtho[2,3-c]isochromene-7,12-dione
PubChem CID162927949
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name(4aS,12bS)-8,10-dihydroxy-2-(hydroxymethyl)-5,5-dimethyl-3,4,4a,12b-tetrahydronaphtho[2,3-c]isochromene-7,12-dione
SMILESCC1(C)OC2=C(C(=O)c3cc(O)cc(O)c3C2=O)[C@H]2C=C(CO)CC[C@@H]21
InChIInChI=1S/C20H20O6/c1-20(2)13-4-3-9(8-21)5-11(13)16-17(24)12-6-10(22)7-14(23)15(12)18(25)19(16)26-20/h5-7,11,13,21-23H,3-4,8H2,1-2H3/t11-,13-/m0/s1
InChIKeyPTWDQKQKJHACJW-AAEUAGOBSA-N
XLogP2.48
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,12bS)-8,10-dihydroxy-2-(hydroxymethyl)-5,5-dimethyl-3,4,4a,12b-tetrahydronaphtho[2,3-c]isochromene-7,12-dione?
The IUPAC name of (4aS,12bS)-8,10-dihydroxy-2-(hydroxymethyl)-5,5-dimethyl-3,4,4a,12b-tetrahydronaphtho[2,3-c]isochromene-7,12-dione (CID 162927949) is (4aS,12bS)-8,10-dihydroxy-2-(hydroxymethyl)-5,5-dimethyl-3,4,4a,12b-tetrahydronaphtho[2,3-c]isochromene-7,12-dione.
What is the SMILES notation for (4aS,12bS)-8,10-dihydroxy-2-(hydroxymethyl)-5,5-dimethyl-3,4,4a,12b-tetrahydronaphtho[2,3-c]isochromene-7,12-dione?
The canonical SMILES for (4aS,12bS)-8,10-dihydroxy-2-(hydroxymethyl)-5,5-dimethyl-3,4,4a,12b-tetrahydronaphtho[2,3-c]isochromene-7,12-dione is CC1(C)OC2=C(C(=O)c3cc(O)cc(O)c3C2=O)[C@H]2C=C(CO)CC[C@@H]21.
What is the InChIKey of (4aS,12bS)-8,10-dihydroxy-2-(hydroxymethyl)-5,5-dimethyl-3,4,4a,12b-tetrahydronaphtho[2,3-c]isochromene-7,12-dione?
The InChIKey is PTWDQKQKJHACJW-AAEUAGOBSA-N. The full InChI is InChI=1S/C20H20O6/c1-20(2)13-4-3-9(8-21)5-11(13)16-17(24)12-6-10(22)7-14(23)15(12)18(25)19(16)26-20/h5-7,11,13,21-23H,3-4,8H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of (4aS,12bS)-8,10-dihydroxy-2-(hydroxymethyl)-5,5-dimethyl-3,4,4a,12b-tetrahydronaphtho[2,3-c]isochromene-7,12-dione?
(4aS,12bS)-8,10-dihydroxy-2-(hydroxymethyl)-5,5-dimethyl-3,4,4a,12b-tetrahydronaphtho[2,3-c]isochromene-7,12-dione has a molecular weight of 356.37 g/mol, XLogP of 2.48, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,12bS)-8,10-dihydroxy-2-(hydroxymethyl)-5,5-dimethyl-3,4,4a,12b-tetrahydronaphtho[2,3-c]isochromene-7,12-dione is sourced from PubChem (CID 162927949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).