dimethyl 5-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-2-yl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C29H34O12 — CID 52952007

IUPACdimethyl 5-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-2-yl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2OC1C=C2[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1
InChIInChI=1S/C29H34O12/c1-12(30)39-17-10-15(24(32)36-4)28(2)8-7-14-25(33)41-18(11-29(14,3)23(28)21(17)31)13-9-16-19(26(34)37-5)20(22(13)40-16)27(35)38-6/h9,14-18,22-23H,7-8,10-11H2,1-6H3/t14-,15-,16?,17-,18-,22?,23-,28-,29-/m0/s1
InChIKeyZKRCVUKXMGVTGN-PVVLJIKZSA-N
MW574.58 g/mol
LogP1.38
Rot. Bonds5

About dimethyl 5-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-2-yl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

dimethyl 5-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-2-yl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 52952007) has the molecular formula C29H34O12 and a molecular weight of 574.58 g/mol. Its IUPAC name is dimethyl 5-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-2-yl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-2-yl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID52952007
Molecular FormulaC29H34O12
Molecular Weight574.58 g/mol
Exact Mass574.21
IUPAC Namedimethyl 5-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-2-yl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2OC1C=C2[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1
InChIInChI=1S/C29H34O12/c1-12(30)39-17-10-15(24(32)36-4)28(2)8-7-14-25(33)41-18(11-29(14,3)23(28)21(17)31)13-9-16-19(26(34)37-5)20(22(13)40-16)27(35)38-6/h9,14-18,22-23H,7-8,10-11H2,1-6H3/t14-,15-,16?,17-,18-,22?,23-,28-,29-/m0/s1
InChIKeyZKRCVUKXMGVTGN-PVVLJIKZSA-N
XLogP1.38
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.58
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl 5-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-2-yl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-2-yl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-2-yl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 52952007) is dimethyl 5-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-2-yl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-2-yl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-2-yl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2OC1C=C2[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1.
What is the InChIKey of dimethyl 5-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-2-yl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is ZKRCVUKXMGVTGN-PVVLJIKZSA-N. The full InChI is InChI=1S/C29H34O12/c1-12(30)39-17-10-15(24(32)36-4)28(2)8-7-14-25(33)41-18(11-29(14,3)23(28)21(17)31)13-9-16-19(26(34)37-5)20(22(13)40-16)27(35)38-6/h9,14-18,22-23H,7-8,10-11H2,1-6H3/t14-,15-,16?,17-,18-,22?,23-,28-,29-/m0/s1.
What are the key properties of dimethyl 5-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-2-yl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dimethyl 5-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-2-yl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 574.58 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-2-yl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 52952007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).