[(1S,3R,7S,8S,8aR)-8-[2-[(4R,6R)-6-[2-(butylamino)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

C32H53NO5 — CID 10918483

IUPAC[(1S,3R,7S,8S,8aR)-8-[2-[(4R,6R)-6-[2-(butylamino)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCCCNC(=O)C[C@H]1C[C@@H](CC[C@@H]2[C@@H]3C(=C[C@H](C)C[C@@H]3OC(=O)C(C)(C)CC)C=C[C@@H]2C)OC(C)(C)O1
InChIInChI=1S/C32H53NO5/c1-9-11-16-33-28(34)20-25-19-24(37-32(7,8)38-25)14-15-26-22(4)12-13-23-17-21(3)18-27(29(23)26)36-30(35)31(5,6)10-2/h12-13,17,21-22,24-27,29H,9-11,14-16,18-20H2,1-8H3,(H,33,34)/t21-,22-,24+,25+,26-,27-,29-/m0/s1
InChIKeyJHBSBGAJWWCMLL-XGLSIGFFSA-N
MW531.78 g/mol
LogP6.74
Rot. Bonds11

About [(1S,3R,7S,8S,8aR)-8-[2-[(4R,6R)-6-[2-(butylamino)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

[(1S,3R,7S,8S,8aR)-8-[2-[(4R,6R)-6-[2-(butylamino)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 10918483) has the molecular formula C32H53NO5 and a molecular weight of 531.78 g/mol. Its IUPAC name is [(1S,3R,7S,8S,8aR)-8-[2-[(4R,6R)-6-[2-(butylamino)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(1S,3R,7S,8S,8aR)-8-[2-[(4R,6R)-6-[2-(butylamino)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID10918483
Molecular FormulaC32H53NO5
Molecular Weight531.78 g/mol
Exact Mass531.39
IUPAC Name[(1S,3R,7S,8S,8aR)-8-[2-[(4R,6R)-6-[2-(butylamino)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCCCNC(=O)C[C@H]1C[C@@H](CC[C@@H]2[C@@H]3C(=C[C@H](C)C[C@@H]3OC(=O)C(C)(C)CC)C=C[C@@H]2C)OC(C)(C)O1
InChIInChI=1S/C32H53NO5/c1-9-11-16-33-28(34)20-25-19-24(37-32(7,8)38-25)14-15-26-22(4)12-13-23-17-21(3)18-27(29(23)26)36-30(35)31(5,6)10-2/h12-13,17,21-22,24-27,29H,9-11,14-16,18-20H2,1-8H3,(H,33,34)/t21-,22-,24+,25+,26-,27-,29-/m0/s1
InChIKeyJHBSBGAJWWCMLL-XGLSIGFFSA-N
XLogP6.74
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.78
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,3R,7S,8S,8aR)-8-[2-[(4R,6R)-6-[2-(butylamino)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S,8S,8aR)-8-[2-[(4R,6R)-6-[2-(butylamino)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(1S,3R,7S,8S,8aR)-8-[2-[(4R,6R)-6-[2-(butylamino)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (CID 10918483) is [(1S,3R,7S,8S,8aR)-8-[2-[(4R,6R)-6-[2-(butylamino)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(1S,3R,7S,8S,8aR)-8-[2-[(4R,6R)-6-[2-(butylamino)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(1S,3R,7S,8S,8aR)-8-[2-[(4R,6R)-6-[2-(butylamino)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is CCCCNC(=O)C[C@H]1C[C@@H](CC[C@@H]2[C@@H]3C(=C[C@H](C)C[C@@H]3OC(=O)C(C)(C)CC)C=C[C@@H]2C)OC(C)(C)O1.
What is the InChIKey of [(1S,3R,7S,8S,8aR)-8-[2-[(4R,6R)-6-[2-(butylamino)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The InChIKey is JHBSBGAJWWCMLL-XGLSIGFFSA-N. The full InChI is InChI=1S/C32H53NO5/c1-9-11-16-33-28(34)20-25-19-24(37-32(7,8)38-25)14-15-26-22(4)12-13-23-17-21(3)18-27(29(23)26)36-30(35)31(5,6)10-2/h12-13,17,21-22,24-27,29H,9-11,14-16,18-20H2,1-8H3,(H,33,34)/t21-,22-,24+,25+,26-,27-,29-/m0/s1.
What are the key properties of [(1S,3R,7S,8S,8aR)-8-[2-[(4R,6R)-6-[2-(butylamino)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
[(1S,3R,7S,8S,8aR)-8-[2-[(4R,6R)-6-[2-(butylamino)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 531.78 g/mol, XLogP of 6.74, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7S,8S,8aR)-8-[2-[(4R,6R)-6-[2-(butylamino)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 10918483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).