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

C28H45NO5 — CID 59882681

IUPAC[(3R,8S)-8-[2-[2,2-dimethyl-6-[2-(methylamino)-2-oxoethyl]-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1C[C@@H](C)C=C2C=CC(C)[C@H](CCC3CC(CC(=O)NC)OC(C)(C)O3)C21
InChIInChI=1S/C28H45NO5/c1-8-18(3)27(31)32-24-14-17(2)13-20-10-9-19(4)23(26(20)24)12-11-21-15-22(16-25(30)29-7)34-28(5,6)33-21/h9-10,13,17-19,21-24,26H,8,11-12,14-16H2,1-7H3,(H,29,30)/t17-,18?,19?,21?,22?,23-,24?,26?/m0/s1
InChIKeyDQRHLUIWVZFWTK-IRFWKUBRSA-N
MW475.67 g/mol
LogP5.18
Rot. Bonds8

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

[(3R,8S)-8-[2-[2,2-dimethyl-6-[2-(methylamino)-2-oxoethyl]-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (PubChem CID 59882681) has the molecular formula C28H45NO5 and a molecular weight of 475.67 g/mol. Its IUPAC name is [(3R,8S)-8-[2-[2,2-dimethyl-6-[2-(methylamino)-2-oxoethyl]-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[(3R,8S)-8-[2-[2,2-dimethyl-6-[2-(methylamino)-2-oxoethyl]-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
PubChem CID59882681
Molecular FormulaC28H45NO5
Molecular Weight475.67 g/mol
Exact Mass475.33
IUPAC Name[(3R,8S)-8-[2-[2,2-dimethyl-6-[2-(methylamino)-2-oxoethyl]-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1C[C@@H](C)C=C2C=CC(C)[C@H](CCC3CC(CC(=O)NC)OC(C)(C)O3)C21
InChIInChI=1S/C28H45NO5/c1-8-18(3)27(31)32-24-14-17(2)13-20-10-9-19(4)23(26(20)24)12-11-21-15-22(16-25(30)29-7)34-28(5,6)33-21/h9-10,13,17-19,21-24,26H,8,11-12,14-16H2,1-7H3,(H,29,30)/t17-,18?,19?,21?,22?,23-,24?,26?/m0/s1
InChIKeyDQRHLUIWVZFWTK-IRFWKUBRSA-N
XLogP5.18
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.67
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,8S)-8-[2-[2,2-dimethyl-6-[2-(methylamino)-2-oxoethyl]-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The IUPAC name of [(3R,8S)-8-[2-[2,2-dimethyl-6-[2-(methylamino)-2-oxoethyl]-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (CID 59882681) is [(3R,8S)-8-[2-[2,2-dimethyl-6-[2-(methylamino)-2-oxoethyl]-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.
What is the SMILES notation for [(3R,8S)-8-[2-[2,2-dimethyl-6-[2-(methylamino)-2-oxoethyl]-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The canonical SMILES for [(3R,8S)-8-[2-[2,2-dimethyl-6-[2-(methylamino)-2-oxoethyl]-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is CCC(C)C(=O)OC1C[C@@H](C)C=C2C=CC(C)[C@H](CCC3CC(CC(=O)NC)OC(C)(C)O3)C21.
What is the InChIKey of [(3R,8S)-8-[2-[2,2-dimethyl-6-[2-(methylamino)-2-oxoethyl]-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The InChIKey is DQRHLUIWVZFWTK-IRFWKUBRSA-N. The full InChI is InChI=1S/C28H45NO5/c1-8-18(3)27(31)32-24-14-17(2)13-20-10-9-19(4)23(26(20)24)12-11-21-15-22(16-25(30)29-7)34-28(5,6)33-21/h9-10,13,17-19,21-24,26H,8,11-12,14-16H2,1-7H3,(H,29,30)/t17-,18?,19?,21?,22?,23-,24?,26?/m0/s1.
What are the key properties of [(3R,8S)-8-[2-[2,2-dimethyl-6-[2-(methylamino)-2-oxoethyl]-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
[(3R,8S)-8-[2-[2,2-dimethyl-6-[2-(methylamino)-2-oxoethyl]-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate has a molecular weight of 475.67 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,8S)-8-[2-[2,2-dimethyl-6-[2-(methylamino)-2-oxoethyl]-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is sourced from PubChem (CID 59882681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).