[(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-prop-2-enylcarbamate

C24H40N2O6 — CID 11884728

IUPAC[(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-prop-2-enylcarbamate
SMILESC=CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@H](O)[C@H]2CC(=O)N2CCC[C@H]2CO)[C@]1(C)CO
InChIInChI=1S/C24H40N2O6/c1-4-11-25-22(31)32-20-9-10-23(2)17(13-21(30)26-12-5-6-16(26)14-27)18(29)7-8-19(23)24(20,3)15-28/h4,16-20,27-29H,1,5-15H2,2-3H3,(H,25,31)/t16-,17+,18+,19-,20+,23-,24-/m0/s1
InChIKeyIZXBXUGCVVZDDQ-FGXQUKBJSA-N
MW452.59 g/mol
LogP1.83
Rot. Bonds7

About [(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-prop-2-enylcarbamate

[(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-prop-2-enylcarbamate (PubChem CID 11884728) has the molecular formula C24H40N2O6 and a molecular weight of 452.59 g/mol. Its IUPAC name is [(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-prop-2-enylcarbamate.

Molecular Properties

Compound Name[(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-prop-2-enylcarbamate
PubChem CID11884728
Molecular FormulaC24H40N2O6
Molecular Weight452.59 g/mol
Exact Mass452.29
IUPAC Name[(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-prop-2-enylcarbamate
SMILESC=CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@H](O)[C@H]2CC(=O)N2CCC[C@H]2CO)[C@]1(C)CO
InChIInChI=1S/C24H40N2O6/c1-4-11-25-22(31)32-20-9-10-23(2)17(13-21(30)26-12-5-6-16(26)14-27)18(29)7-8-19(23)24(20,3)15-28/h4,16-20,27-29H,1,5-15H2,2-3H3,(H,25,31)/t16-,17+,18+,19-,20+,23-,24-/m0/s1
InChIKeyIZXBXUGCVVZDDQ-FGXQUKBJSA-N
XLogP1.83
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-prop-2-enylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-prop-2-enylcarbamate?
The IUPAC name of [(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-prop-2-enylcarbamate (CID 11884728) is [(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-prop-2-enylcarbamate.
What is the SMILES notation for [(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-prop-2-enylcarbamate?
The canonical SMILES for [(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-prop-2-enylcarbamate is C=CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@H](O)[C@H]2CC(=O)N2CCC[C@H]2CO)[C@]1(C)CO.
What is the InChIKey of [(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-prop-2-enylcarbamate?
The InChIKey is IZXBXUGCVVZDDQ-FGXQUKBJSA-N. The full InChI is InChI=1S/C24H40N2O6/c1-4-11-25-22(31)32-20-9-10-23(2)17(13-21(30)26-12-5-6-16(26)14-27)18(29)7-8-19(23)24(20,3)15-28/h4,16-20,27-29H,1,5-15H2,2-3H3,(H,25,31)/t16-,17+,18+,19-,20+,23-,24-/m0/s1.
What are the key properties of [(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-prop-2-enylcarbamate?
[(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-prop-2-enylcarbamate has a molecular weight of 452.59 g/mol, XLogP of 1.83, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-prop-2-enylcarbamate is sourced from PubChem (CID 11884728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).