[(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-7,8-dimethyl-5-(2-methylbutanoyloxy)-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] pyridine-3-carboxylate

C35H45NO9 — CID 44575532

IUPAC[(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-7,8-dimethyl-5-(2-methylbutanoyloxy)-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] pyridine-3-carboxylate
SMILESC=CC(=C)CC[C@]1(C)[C@H]2C[C@H](OC(=O)C(C)CC)C=C3[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]32[C@H](OC(=O)c2cccnc2)C[C@@H]1C
InChIInChI=1S/C35H45NO9/c1-9-20(3)13-14-34(8)22(5)16-29(44-31(40)25-12-11-15-36-19-25)35-27(32(41-23(6)37)45-33(35)42-24(7)38)17-26(18-28(34)35)43-30(39)21(4)10-2/h9,11-12,15,17,19,21-22,26,28-29,32-33H,1,3,10,13-14,16,18H2,2,4-8H3/t21?,22-,26+,28+,29+,32+,33-,34-,35-/m0/s1
InChIKeyDWABDRFXVONEBY-OZFWOMEOSA-N
MW623.74 g/mol
LogP5.87
Rot. Bonds11

About [(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-7,8-dimethyl-5-(2-methylbutanoyloxy)-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] pyridine-3-carboxylate

[(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-7,8-dimethyl-5-(2-methylbutanoyloxy)-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] pyridine-3-carboxylate (PubChem CID 44575532) has the molecular formula C35H45NO9 and a molecular weight of 623.74 g/mol. Its IUPAC name is [(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-7,8-dimethyl-5-(2-methylbutanoyloxy)-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-7,8-dimethyl-5-(2-methylbutanoyloxy)-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] pyridine-3-carboxylate
PubChem CID44575532
Molecular FormulaC35H45NO9
Molecular Weight623.74 g/mol
Exact Mass623.31
IUPAC Name[(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-7,8-dimethyl-5-(2-methylbutanoyloxy)-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] pyridine-3-carboxylate
SMILESC=CC(=C)CC[C@]1(C)[C@H]2C[C@H](OC(=O)C(C)CC)C=C3[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]32[C@H](OC(=O)c2cccnc2)C[C@@H]1C
InChIInChI=1S/C35H45NO9/c1-9-20(3)13-14-34(8)22(5)16-29(44-31(40)25-12-11-15-36-19-25)35-27(32(41-23(6)37)45-33(35)42-24(7)38)17-26(18-28(34)35)43-30(39)21(4)10-2/h9,11-12,15,17,19,21-22,26,28-29,32-33H,1,3,10,13-14,16,18H2,2,4-8H3/t21?,22-,26+,28+,29+,32+,33-,34-,35-/m0/s1
InChIKeyDWABDRFXVONEBY-OZFWOMEOSA-N
XLogP5.87
TPSA127.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.74
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-7,8-dimethyl-5-(2-methylbutanoyloxy)-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-7,8-dimethyl-5-(2-methylbutanoyloxy)-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] pyridine-3-carboxylate?
The IUPAC name of [(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-7,8-dimethyl-5-(2-methylbutanoyloxy)-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] pyridine-3-carboxylate (CID 44575532) is [(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-7,8-dimethyl-5-(2-methylbutanoyloxy)-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] pyridine-3-carboxylate.
What is the SMILES notation for [(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-7,8-dimethyl-5-(2-methylbutanoyloxy)-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] pyridine-3-carboxylate?
The canonical SMILES for [(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-7,8-dimethyl-5-(2-methylbutanoyloxy)-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] pyridine-3-carboxylate is C=CC(=C)CC[C@]1(C)[C@H]2C[C@H](OC(=O)C(C)CC)C=C3[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]32[C@H](OC(=O)c2cccnc2)C[C@@H]1C.
What is the InChIKey of [(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-7,8-dimethyl-5-(2-methylbutanoyloxy)-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] pyridine-3-carboxylate?
The InChIKey is DWABDRFXVONEBY-OZFWOMEOSA-N. The full InChI is InChI=1S/C35H45NO9/c1-9-20(3)13-14-34(8)22(5)16-29(44-31(40)25-12-11-15-36-19-25)35-27(32(41-23(6)37)45-33(35)42-24(7)38)17-26(18-28(34)35)43-30(39)21(4)10-2/h9,11-12,15,17,19,21-22,26,28-29,32-33H,1,3,10,13-14,16,18H2,2,4-8H3/t21?,22-,26+,28+,29+,32+,33-,34-,35-/m0/s1.
What are the key properties of [(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-7,8-dimethyl-5-(2-methylbutanoyloxy)-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] pyridine-3-carboxylate?
[(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-7,8-dimethyl-5-(2-methylbutanoyloxy)-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] pyridine-3-carboxylate has a molecular weight of 623.74 g/mol, XLogP of 5.87, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-7,8-dimethyl-5-(2-methylbutanoyloxy)-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] pyridine-3-carboxylate is sourced from PubChem (CID 44575532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).