2-O-benzyl 10-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,10-dicarboxylate

C43H56O8 — CID 164725382

About 2-O-benzyl 10-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,10-dicarboxylate

2-O-benzyl 10-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,10-dicarboxylate (PubChem CID 164725382) has the molecular formula C43H56O8 and a molecular weight of 700.91 g/mol. Its IUPAC name is 2-O-benzyl 10-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,10-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-benzyl 10-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,10-dicarboxylate
• PubChem CID: 164725382
• Molecular Formula: C43H56O8
• Molecular Weight: 700.91 g/mol
• Exact Mass: 700.40
• IUPAC Name: 2-O-benzyl 10-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,10-dicarboxylate
• SMILES: Cc1oc(=O)oc1COC(=O)[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
• InChI: InChI=1S/C43H56O8/c1-26-32(51-37(47)50-26)25-48-35(45)28-14-16-41(6)33(38(28,2)3)15-17-43(8)34(41)31(44)22-29-30-23-40(5,19-18-39(30,4)20-21-42(29,43)7)36(46)49-24-27-12-10-9-11-13-27/h9-13,22,28,30,33-34H,14-21,23-25H2,1-8H3/t28-,30+,33+,34-,39-,40+,41+,42-,43-/m1/s1
• InChIKey: GVQMFZHMNHXEIM-UZPMTXMSSA-N
• XLogP: 8.92
• TPSA: 113.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.91
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 10-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,10-dicarboxylate?

The IUPAC name of 2-O-benzyl 10-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,10-dicarboxylate (CID 164725382) is 2-O-benzyl 10-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,10-dicarboxylate.

What is the SMILES notation for 2-O-benzyl 10-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,10-dicarboxylate?

The canonical SMILES for 2-O-benzyl 10-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,10-dicarboxylate is Cc1oc(=O)oc1COC(=O)[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.

What is the InChIKey of 2-O-benzyl 10-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,10-dicarboxylate?

The InChIKey is GVQMFZHMNHXEIM-UZPMTXMSSA-N. The full InChI is InChI=1S/C43H56O8/c1-26-32(51-37(47)50-26)25-48-35(45)28-14-16-41(6)33(38(28,2)3)15-17-43(8)34(41)31(44)22-29-30-23-40(5,19-18-39(30,4)20-21-42(29,43)7)36(46)49-24-27-12-10-9-11-13-27/h9-13,22,28,30,33-34H,14-21,23-25H2,1-8H3/t28-,30+,33+,34-,39-,40+,41+,42-,43-/m1/s1.

What are the key properties of 2-O-benzyl 10-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,10-dicarboxylate?

2-O-benzyl 10-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,10-dicarboxylate has a molecular weight of 700.91 g/mol, XLogP of 8.92, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-benzyl 10-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,10-dicarboxylate is sourced from PubChem (CID 164725382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).