(1aS,7aR)-6-[6-[(1aS,7aR)-3-hydroxy-5-methyl-2,7-dioxo-1a,7a-dihydronaphtho[2,3-b]oxiren-4-yl]-1-hydroxy-3-methyl-5,8-dioxonaphthalen-2-yl]-3-hydroxy-4-(5-hydroxy-7-methyl-1,4-dioxonaphthalen-2-yl)-5-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione

C44H26O14 — CID 162965270

About (1aS,7aR)-6-[6-[(1aS,7aR)-3-hydroxy-5-methyl-2,7-dioxo-1a,7a-dihydronaphtho[2,3-b]oxiren-4-yl]-1-hydroxy-3-methyl-5,8-dioxonaphthalen-2-yl]-3-hydroxy-4-(5-hydroxy-7-methyl-1,4-dioxonaphthalen-2-yl)-5-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione

(1aS,7aR)-6-[6-[(1aS,7aR)-3-hydroxy-5-methyl-2,7-dioxo-1a,7a-dihydronaphtho[2,3-b]oxiren-4-yl]-1-hydroxy-3-methyl-5,8-dioxonaphthalen-2-yl]-3-hydroxy-4-(5-hydroxy-7-methyl-1,4-dioxonaphthalen-2-yl)-5-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione (PubChem CID 162965270) has the molecular formula C44H26O14 and a molecular weight of 778.68 g/mol. Its IUPAC name is (1aS,7aR)-6-[6-[(1aS,7aR)-3-hydroxy-5-methyl-2,7-dioxo-1a,7a-dihydronaphtho[2,3-b]oxiren-4-yl]-1-hydroxy-3-methyl-5,8-dioxonaphthalen-2-yl]-3-hydroxy-4-(5-hydroxy-7-methyl-1,4-dioxonaphthalen-2-yl)-5-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione.

Molecular Properties

• Compound Name: (1aS,7aR)-6-[6-[(1aS,7aR)-3-hydroxy-5-methyl-2,7-dioxo-1a,7a-dihydronaphtho[2,3-b]oxiren-4-yl]-1-hydroxy-3-methyl-5,8-dioxonaphthalen-2-yl]-3-hydroxy-4-(5-hydroxy-7-methyl-1,4-dioxonaphthalen-2-yl)-5-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione
• PubChem CID: 162965270
• Molecular Formula: C44H26O14
• Molecular Weight: 778.68 g/mol
• Exact Mass: 778.13
• IUPAC Name: (1aS,7aR)-6-[6-[(1aS,7aR)-3-hydroxy-5-methyl-2,7-dioxo-1a,7a-dihydronaphtho[2,3-b]oxiren-4-yl]-1-hydroxy-3-methyl-5,8-dioxonaphthalen-2-yl]-3-hydroxy-4-(5-hydroxy-7-methyl-1,4-dioxonaphthalen-2-yl)-5-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione
• SMILES: Cc1cc(O)c2c(c1)C(=O)C(c1c(C)c(-c3c(C)cc4c(c3O)C(=O)C=C(c3c(C)cc5c(c3O)C(=O)[C@H]3O[C@H]3C5=O)C4=O)c3c(c1O)C(=O)[C@H]1O[C@H]1C3=O)=CC2=O
• InChI: InChI=1S/C44H26O14/c1-11-5-15-27(20(45)6-11)21(46)10-19(32(15)48)25-14(4)26(30-31(37(25)53)40(56)44-43(58-44)39(30)55)24-13(3)8-16-28(36(24)52)22(47)9-18(33(16)49)23-12(2)7-17-29(35(23)51)38(54)42-41(57-42)34(17)50/h5-10,41-45,51-53H,1-4H3/t41-,42+,43-,44+/m0/s1
• InChIKey: MAFARFGSWMJHCN-DPIABESGSA-N
• XLogP: 4.63
• TPSA: 242.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.68
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1aS,7aR)-6-[6-[(1aS,7aR)-3-hydroxy-5-methyl-2,7-dioxo-1a,7a-dihydronaphtho[2,3-b]oxiren-4-yl]-1-hydroxy-3-methyl-5,8-dioxonaphthalen-2-yl]-3-hydroxy-4-(5-hydroxy-7-methyl-1,4-dioxonaphthalen-2-yl)-5-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione?

The IUPAC name of (1aS,7aR)-6-[6-[(1aS,7aR)-3-hydroxy-5-methyl-2,7-dioxo-1a,7a-dihydronaphtho[2,3-b]oxiren-4-yl]-1-hydroxy-3-methyl-5,8-dioxonaphthalen-2-yl]-3-hydroxy-4-(5-hydroxy-7-methyl-1,4-dioxonaphthalen-2-yl)-5-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione (CID 162965270) is (1aS,7aR)-6-[6-[(1aS,7aR)-3-hydroxy-5-methyl-2,7-dioxo-1a,7a-dihydronaphtho[2,3-b]oxiren-4-yl]-1-hydroxy-3-methyl-5,8-dioxonaphthalen-2-yl]-3-hydroxy-4-(5-hydroxy-7-methyl-1,4-dioxonaphthalen-2-yl)-5-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione.

What is the SMILES notation for (1aS,7aR)-6-[6-[(1aS,7aR)-3-hydroxy-5-methyl-2,7-dioxo-1a,7a-dihydronaphtho[2,3-b]oxiren-4-yl]-1-hydroxy-3-methyl-5,8-dioxonaphthalen-2-yl]-3-hydroxy-4-(5-hydroxy-7-methyl-1,4-dioxonaphthalen-2-yl)-5-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione?

The canonical SMILES for (1aS,7aR)-6-[6-[(1aS,7aR)-3-hydroxy-5-methyl-2,7-dioxo-1a,7a-dihydronaphtho[2,3-b]oxiren-4-yl]-1-hydroxy-3-methyl-5,8-dioxonaphthalen-2-yl]-3-hydroxy-4-(5-hydroxy-7-methyl-1,4-dioxonaphthalen-2-yl)-5-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione is Cc1cc(O)c2c(c1)C(=O)C(c1c(C)c(-c3c(C)cc4c(c3O)C(=O)C=C(c3c(C)cc5c(c3O)C(=O)[C@H]3O[C@H]3C5=O)C4=O)c3c(c1O)C(=O)[C@H]1O[C@H]1C3=O)=CC2=O.

What is the InChIKey of (1aS,7aR)-6-[6-[(1aS,7aR)-3-hydroxy-5-methyl-2,7-dioxo-1a,7a-dihydronaphtho[2,3-b]oxiren-4-yl]-1-hydroxy-3-methyl-5,8-dioxonaphthalen-2-yl]-3-hydroxy-4-(5-hydroxy-7-methyl-1,4-dioxonaphthalen-2-yl)-5-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione?

The InChIKey is MAFARFGSWMJHCN-DPIABESGSA-N. The full InChI is InChI=1S/C44H26O14/c1-11-5-15-27(20(45)6-11)21(46)10-19(32(15)48)25-14(4)26(30-31(37(25)53)40(56)44-43(58-44)39(30)55)24-13(3)8-16-28(36(24)52)22(47)9-18(33(16)49)23-12(2)7-17-29(35(23)51)38(54)42-41(57-42)34(17)50/h5-10,41-45,51-53H,1-4H3/t41-,42+,43-,44+/m0/s1.

What are the key properties of (1aS,7aR)-6-[6-[(1aS,7aR)-3-hydroxy-5-methyl-2,7-dioxo-1a,7a-dihydronaphtho[2,3-b]oxiren-4-yl]-1-hydroxy-3-methyl-5,8-dioxonaphthalen-2-yl]-3-hydroxy-4-(5-hydroxy-7-methyl-1,4-dioxonaphthalen-2-yl)-5-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione?

(1aS,7aR)-6-[6-[(1aS,7aR)-3-hydroxy-5-methyl-2,7-dioxo-1a,7a-dihydronaphtho[2,3-b]oxiren-4-yl]-1-hydroxy-3-methyl-5,8-dioxonaphthalen-2-yl]-3-hydroxy-4-(5-hydroxy-7-methyl-1,4-dioxonaphthalen-2-yl)-5-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione has a molecular weight of 778.68 g/mol, XLogP of 4.63, 3 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1aS,7aR)-6-[6-[(1aS,7aR)-3-hydroxy-5-methyl-2,7-dioxo-1a,7a-dihydronaphtho[2,3-b]oxiren-4-yl]-1-hydroxy-3-methyl-5,8-dioxonaphthalen-2-yl]-3-hydroxy-4-(5-hydroxy-7-methyl-1,4-dioxonaphthalen-2-yl)-5-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione is sourced from PubChem (CID 162965270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).