methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-(11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-9-yl)-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate

C29H32O8 — CID 52952008

IUPACmethyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-(11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-9-yl)-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
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](C3=CC4OC3c3ccccc34)C[C@]21C
InChIInChI=1S/C29H32O8/c1-14(30)35-21-12-19(26(32)34-4)28(2)10-9-18-27(33)37-22(13-29(18,3)25(28)23(21)31)17-11-20-15-7-5-6-8-16(15)24(17)36-20/h5-8,11,18-22,24-25H,9-10,12-13H2,1-4H3/t18-,19-,20?,21-,22-,24?,25-,28-,29-/m0/s1
InChIKeyKSRFIRGKIWPAQN-DPMGHXALSA-N
MW508.57 g/mol
LogP3.79
Rot. Bonds3

About methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-(11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-9-yl)-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate

methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-(11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-9-yl)-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (PubChem CID 52952008) has the molecular formula C29H32O8 and a molecular weight of 508.57 g/mol. Its IUPAC name is methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-(11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-9-yl)-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-(11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-9-yl)-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
PubChem CID52952008
Molecular FormulaC29H32O8
Molecular Weight508.57 g/mol
Exact Mass508.21
IUPAC Namemethyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-(11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-9-yl)-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
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](C3=CC4OC3c3ccccc34)C[C@]21C
InChIInChI=1S/C29H32O8/c1-14(30)35-21-12-19(26(32)34-4)28(2)10-9-18-27(33)37-22(13-29(18,3)25(28)23(21)31)17-11-20-15-7-5-6-8-16(15)24(17)36-20/h5-8,11,18-22,24-25H,9-10,12-13H2,1-4H3/t18-,19-,20?,21-,22-,24?,25-,28-,29-/m0/s1
InChIKeyKSRFIRGKIWPAQN-DPMGHXALSA-N
XLogP3.79
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-(11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-9-yl)-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-(11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-9-yl)-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
The IUPAC name of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-(11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-9-yl)-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (CID 52952008) is methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-(11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-9-yl)-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate.
What is the SMILES notation for methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-(11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-9-yl)-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
The canonical SMILES for methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-(11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-9-yl)-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate 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](C3=CC4OC3c3ccccc34)C[C@]21C.
What is the InChIKey of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-(11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-9-yl)-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
The InChIKey is KSRFIRGKIWPAQN-DPMGHXALSA-N. The full InChI is InChI=1S/C29H32O8/c1-14(30)35-21-12-19(26(32)34-4)28(2)10-9-18-27(33)37-22(13-29(18,3)25(28)23(21)31)17-11-20-15-7-5-6-8-16(15)24(17)36-20/h5-8,11,18-22,24-25H,9-10,12-13H2,1-4H3/t18-,19-,20?,21-,22-,24?,25-,28-,29-/m0/s1.
What are the key properties of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-(11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-9-yl)-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-(11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-9-yl)-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate has a molecular weight of 508.57 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-(11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-9-yl)-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate is sourced from PubChem (CID 52952008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).