(4aR,5S,6S,9R,10R,12bS)-5,9-dihydroxy-6,10-dimethoxy-3,4,12b-trimethyl-1,2,4a,5,6,8,9,10-octahydronaphtho[2,1-g]chromene-7,12-dione

C22H28O7 — CID 162919403

IUPAC(4aR,5S,6S,9R,10R,12bS)-5,9-dihydroxy-6,10-dimethoxy-3,4,12b-trimethyl-1,2,4a,5,6,8,9,10-octahydronaphtho[2,1-g]chromene-7,12-dione
SMILESCO[C@@H]1OC2=C(C[C@H]1O)C(=O)C1=C(C2=O)[C@@]2(C)CCC(C)=C(C)[C@H]2[C@H](O)[C@H]1OC
InChIInChI=1S/C22H28O7/c1-9-6-7-22(3)14(10(9)2)17(25)20(27-4)13-15(22)18(26)19-11(16(13)24)8-12(23)21(28-5)29-19/h12,14,17,20-21,23,25H,6-8H2,1-5H3/t12-,14+,17+,20+,21-,22+/m1/s1
InChIKeyIEFIUHLKOQZIJM-HHEJQNEJSA-N
MW404.46 g/mol
LogP1.58
Rot. Bonds2

About (4aR,5S,6S,9R,10R,12bS)-5,9-dihydroxy-6,10-dimethoxy-3,4,12b-trimethyl-1,2,4a,5,6,8,9,10-octahydronaphtho[2,1-g]chromene-7,12-dione

(4aR,5S,6S,9R,10R,12bS)-5,9-dihydroxy-6,10-dimethoxy-3,4,12b-trimethyl-1,2,4a,5,6,8,9,10-octahydronaphtho[2,1-g]chromene-7,12-dione (PubChem CID 162919403) has the molecular formula C22H28O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is (4aR,5S,6S,9R,10R,12bS)-5,9-dihydroxy-6,10-dimethoxy-3,4,12b-trimethyl-1,2,4a,5,6,8,9,10-octahydronaphtho[2,1-g]chromene-7,12-dione.

Molecular Properties

Compound Name(4aR,5S,6S,9R,10R,12bS)-5,9-dihydroxy-6,10-dimethoxy-3,4,12b-trimethyl-1,2,4a,5,6,8,9,10-octahydronaphtho[2,1-g]chromene-7,12-dione
PubChem CID162919403
Molecular FormulaC22H28O7
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Name(4aR,5S,6S,9R,10R,12bS)-5,9-dihydroxy-6,10-dimethoxy-3,4,12b-trimethyl-1,2,4a,5,6,8,9,10-octahydronaphtho[2,1-g]chromene-7,12-dione
SMILESCO[C@@H]1OC2=C(C[C@H]1O)C(=O)C1=C(C2=O)[C@@]2(C)CCC(C)=C(C)[C@H]2[C@H](O)[C@H]1OC
InChIInChI=1S/C22H28O7/c1-9-6-7-22(3)14(10(9)2)17(25)20(27-4)13-15(22)18(26)19-11(16(13)24)8-12(23)21(28-5)29-19/h12,14,17,20-21,23,25H,6-8H2,1-5H3/t12-,14+,17+,20+,21-,22+/m1/s1
InChIKeyIEFIUHLKOQZIJM-HHEJQNEJSA-N
XLogP1.58
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aR,5S,6S,9R,10R,12bS)-5,9-dihydroxy-6,10-dimethoxy-3,4,12b-trimethyl-1,2,4a,5,6,8,9,10-octahydronaphtho[2,1-g]chromene-7,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,6S,9R,10R,12bS)-5,9-dihydroxy-6,10-dimethoxy-3,4,12b-trimethyl-1,2,4a,5,6,8,9,10-octahydronaphtho[2,1-g]chromene-7,12-dione?
The IUPAC name of (4aR,5S,6S,9R,10R,12bS)-5,9-dihydroxy-6,10-dimethoxy-3,4,12b-trimethyl-1,2,4a,5,6,8,9,10-octahydronaphtho[2,1-g]chromene-7,12-dione (CID 162919403) is (4aR,5S,6S,9R,10R,12bS)-5,9-dihydroxy-6,10-dimethoxy-3,4,12b-trimethyl-1,2,4a,5,6,8,9,10-octahydronaphtho[2,1-g]chromene-7,12-dione.
What is the SMILES notation for (4aR,5S,6S,9R,10R,12bS)-5,9-dihydroxy-6,10-dimethoxy-3,4,12b-trimethyl-1,2,4a,5,6,8,9,10-octahydronaphtho[2,1-g]chromene-7,12-dione?
The canonical SMILES for (4aR,5S,6S,9R,10R,12bS)-5,9-dihydroxy-6,10-dimethoxy-3,4,12b-trimethyl-1,2,4a,5,6,8,9,10-octahydronaphtho[2,1-g]chromene-7,12-dione is CO[C@@H]1OC2=C(C[C@H]1O)C(=O)C1=C(C2=O)[C@@]2(C)CCC(C)=C(C)[C@H]2[C@H](O)[C@H]1OC.
What is the InChIKey of (4aR,5S,6S,9R,10R,12bS)-5,9-dihydroxy-6,10-dimethoxy-3,4,12b-trimethyl-1,2,4a,5,6,8,9,10-octahydronaphtho[2,1-g]chromene-7,12-dione?
The InChIKey is IEFIUHLKOQZIJM-HHEJQNEJSA-N. The full InChI is InChI=1S/C22H28O7/c1-9-6-7-22(3)14(10(9)2)17(25)20(27-4)13-15(22)18(26)19-11(16(13)24)8-12(23)21(28-5)29-19/h12,14,17,20-21,23,25H,6-8H2,1-5H3/t12-,14+,17+,20+,21-,22+/m1/s1.
What are the key properties of (4aR,5S,6S,9R,10R,12bS)-5,9-dihydroxy-6,10-dimethoxy-3,4,12b-trimethyl-1,2,4a,5,6,8,9,10-octahydronaphtho[2,1-g]chromene-7,12-dione?
(4aR,5S,6S,9R,10R,12bS)-5,9-dihydroxy-6,10-dimethoxy-3,4,12b-trimethyl-1,2,4a,5,6,8,9,10-octahydronaphtho[2,1-g]chromene-7,12-dione has a molecular weight of 404.46 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,6S,9R,10R,12bS)-5,9-dihydroxy-6,10-dimethoxy-3,4,12b-trimethyl-1,2,4a,5,6,8,9,10-octahydronaphtho[2,1-g]chromene-7,12-dione is sourced from PubChem (CID 162919403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).