[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl N-pyridin-2-ylcarbamate

C20H26N2O4 — CID 11810473

IUPAC[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl N-pyridin-2-ylcarbamate
SMILESC[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](COC(=O)Nc3ccccn3)[C@@H]12
InChIInChI=1S/C20H26N2O4/c1-12-18-15(19(23)26-12)10-13-6-2-3-7-14(13)16(18)11-25-20(24)22-17-8-4-5-9-21-17/h4-5,8-9,12-16,18H,2-3,6-7,10-11H2,1H3,(H,21,22,24)/t12-,13+,14-,15-,16+,18-/m0/s1
InChIKeySCJDEBBVYIMCDA-OJUAWKFGSA-N
MW358.44 g/mol
LogP3.63
Rot. Bonds3

About [(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl N-pyridin-2-ylcarbamate

[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl N-pyridin-2-ylcarbamate (PubChem CID 11810473) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is [(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl N-pyridin-2-ylcarbamate.

Molecular Properties

Compound Name[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl N-pyridin-2-ylcarbamate
PubChem CID11810473
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl N-pyridin-2-ylcarbamate
SMILESC[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](COC(=O)Nc3ccccn3)[C@@H]12
InChIInChI=1S/C20H26N2O4/c1-12-18-15(19(23)26-12)10-13-6-2-3-7-14(13)16(18)11-25-20(24)22-17-8-4-5-9-21-17/h4-5,8-9,12-16,18H,2-3,6-7,10-11H2,1H3,(H,21,22,24)/t12-,13+,14-,15-,16+,18-/m0/s1
InChIKeySCJDEBBVYIMCDA-OJUAWKFGSA-N
XLogP3.63
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl N-pyridin-2-ylcarbamate with MolForge

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Related Compounds

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CID 70071270

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl N-pyridin-2-ylcarbamate?
The IUPAC name of [(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl N-pyridin-2-ylcarbamate (CID 11810473) is [(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl N-pyridin-2-ylcarbamate.
What is the SMILES notation for [(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl N-pyridin-2-ylcarbamate?
The canonical SMILES for [(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl N-pyridin-2-ylcarbamate is C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](COC(=O)Nc3ccccn3)[C@@H]12.
What is the InChIKey of [(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl N-pyridin-2-ylcarbamate?
The InChIKey is SCJDEBBVYIMCDA-OJUAWKFGSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-12-18-15(19(23)26-12)10-13-6-2-3-7-14(13)16(18)11-25-20(24)22-17-8-4-5-9-21-17/h4-5,8-9,12-16,18H,2-3,6-7,10-11H2,1H3,(H,21,22,24)/t12-,13+,14-,15-,16+,18-/m0/s1.
What are the key properties of [(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl N-pyridin-2-ylcarbamate?
[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl N-pyridin-2-ylcarbamate has a molecular weight of 358.44 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl N-pyridin-2-ylcarbamate is sourced from PubChem (CID 11810473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).