(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]isochromene-2-carboxylic acid

C20H26O9 — CID 11509780

IUPAC(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]isochromene-2-carboxylic acid
SMILESCOC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)O)C[C@]21C
InChIInChI=1S/C20H26O9/c1-9(21)28-12-7-11(17(25)27-4)19(2)6-5-10-18(26)29-13(16(23)24)8-20(10,3)15(19)14(12)22/h10-13,15H,5-8H2,1-4H3,(H,23,24)/t10-,11-,12-,13-,15-,19-,20-/m0/s1
InChIKeyYXEJHRMHRUGJGC-JCFRPGQJSA-N
MW410.42 g/mol
LogP1.12
Rot. Bonds3

About (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]isochromene-2-carboxylic acid

(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]isochromene-2-carboxylic acid (PubChem CID 11509780) has the molecular formula C20H26O9 and a molecular weight of 410.42 g/mol. Its IUPAC name is (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]isochromene-2-carboxylic acid.

Molecular Properties

Compound Name(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]isochromene-2-carboxylic acid
PubChem CID11509780
Molecular FormulaC20H26O9
Molecular Weight410.42 g/mol
Exact Mass410.16
IUPAC Name(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]isochromene-2-carboxylic acid
SMILESCOC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)O)C[C@]21C
InChIInChI=1S/C20H26O9/c1-9(21)28-12-7-11(17(25)27-4)19(2)6-5-10-18(26)29-13(16(23)24)8-20(10,3)15(19)14(12)22/h10-13,15H,5-8H2,1-4H3,(H,23,24)/t10-,11-,12-,13-,15-,19-,20-/m0/s1
InChIKeyYXEJHRMHRUGJGC-JCFRPGQJSA-N
XLogP1.12
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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]isochromene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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]isochromene-2-carboxylic acid?
The IUPAC name of (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]isochromene-2-carboxylic acid (CID 11509780) is (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]isochromene-2-carboxylic acid.
What is the SMILES notation for (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]isochromene-2-carboxylic acid?
The canonical SMILES for (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]isochromene-2-carboxylic acid is COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)O)C[C@]21C.
What is the InChIKey of (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]isochromene-2-carboxylic acid?
The InChIKey is YXEJHRMHRUGJGC-JCFRPGQJSA-N. The full InChI is InChI=1S/C20H26O9/c1-9(21)28-12-7-11(17(25)27-4)19(2)6-5-10-18(26)29-13(16(23)24)8-20(10,3)15(19)14(12)22/h10-13,15H,5-8H2,1-4H3,(H,23,24)/t10-,11-,12-,13-,15-,19-,20-/m0/s1.
What are the key properties of (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]isochromene-2-carboxylic acid?
(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]isochromene-2-carboxylic acid has a molecular weight of 410.42 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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]isochromene-2-carboxylic acid is sourced from PubChem (CID 11509780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).