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

C28H42N2O8 — CID 11884902

IUPAC[(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,5-dimethoxyphenyl)carbamate
SMILESCOc1cc(NC(=O)O[C@@H]2CC[C@]3(C)[C@H](CC[C@@H](O)[C@H]3CC(=O)N3CCOCC3)[C@]2(C)CO)cc(OC)c1
InChIInChI=1S/C28H42N2O8/c1-27-8-7-24(38-26(34)29-18-13-19(35-3)15-20(14-18)36-4)28(2,17-31)23(27)6-5-22(32)21(27)16-25(33)30-9-11-37-12-10-30/h13-15,21-24,31-32H,5-12,16-17H2,1-4H3,(H,29,34)/t21-,22-,23+,24-,27+,28+/m1/s1
InChIKeyRXYHPOYJSRRICO-SKWSRTDQSA-N
MW534.65 g/mol
LogP3.06
Rot. Bonds7

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

[(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,5-dimethoxyphenyl)carbamate (PubChem CID 11884902) has the molecular formula C28H42N2O8 and a molecular weight of 534.65 g/mol. Its IUPAC name is [(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,5-dimethoxyphenyl)carbamate.

Molecular Properties

Compound Name[(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,5-dimethoxyphenyl)carbamate
PubChem CID11884902
Molecular FormulaC28H42N2O8
Molecular Weight534.65 g/mol
Exact Mass534.29
IUPAC Name[(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,5-dimethoxyphenyl)carbamate
SMILESCOc1cc(NC(=O)O[C@@H]2CC[C@]3(C)[C@H](CC[C@@H](O)[C@H]3CC(=O)N3CCOCC3)[C@]2(C)CO)cc(OC)c1
InChIInChI=1S/C28H42N2O8/c1-27-8-7-24(38-26(34)29-18-13-19(35-3)15-20(14-18)36-4)28(2,17-31)23(27)6-5-22(32)21(27)16-25(33)30-9-11-37-12-10-30/h13-15,21-24,31-32H,5-12,16-17H2,1-4H3,(H,29,34)/t21-,22-,23+,24-,27+,28+/m1/s1
InChIKeyRXYHPOYJSRRICO-SKWSRTDQSA-N
XLogP3.06
TPSA126.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

[(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(4-methoxyphenyl)carbamate
CID 11884781
[(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-(3,5-dimethoxyphenyl)carbamate
CID 11884912
[(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-propylcarbamate
CID 11884804
[6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,4,5-trimethoxyphenyl)carbamate
CID 3872045
[(1R,2R,4aR,5S,6R,8aR)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(4-methoxyphenyl)carbamate
CID 11884792
[(1R,2R,4aR,5S,6R,8aR)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,4,5-trimethoxyphenyl)carbamate
CID 11884895
[6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3-fluorophenyl)carbamate
CID 3876276
[(1R,2R,4aR,5S,6R)-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-(4-methoxyphenyl)carbamate
CID 44716905
[(1R,2S,4aS,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(4-methylphenyl)carbamate
CID 162813208
[6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-propan-2-ylcarbamate
CID 3404455
[(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(4-phenoxyphenyl)carbamate
CID 23757048
[(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate
CID 44716870

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,5-dimethoxyphenyl)carbamate?
The IUPAC name of [(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,5-dimethoxyphenyl)carbamate (CID 11884902) is [(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,5-dimethoxyphenyl)carbamate.
What is the SMILES notation for [(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,5-dimethoxyphenyl)carbamate?
The canonical SMILES for [(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,5-dimethoxyphenyl)carbamate is COc1cc(NC(=O)O[C@@H]2CC[C@]3(C)[C@H](CC[C@@H](O)[C@H]3CC(=O)N3CCOCC3)[C@]2(C)CO)cc(OC)c1.
What is the InChIKey of [(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,5-dimethoxyphenyl)carbamate?
The InChIKey is RXYHPOYJSRRICO-SKWSRTDQSA-N. The full InChI is InChI=1S/C28H42N2O8/c1-27-8-7-24(38-26(34)29-18-13-19(35-3)15-20(14-18)36-4)28(2,17-31)23(27)6-5-22(32)21(27)16-25(33)30-9-11-37-12-10-30/h13-15,21-24,31-32H,5-12,16-17H2,1-4H3,(H,29,34)/t21-,22-,23+,24-,27+,28+/m1/s1.
What are the key properties of [(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,5-dimethoxyphenyl)carbamate?
[(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,5-dimethoxyphenyl)carbamate has a molecular weight of 534.65 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,5-dimethoxyphenyl)carbamate is sourced from PubChem (CID 11884902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).