[(1S,3R)-8-[2-[(1R)-3-hydroxy-5-oxocyclohexyl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

C25H38O4 — CID 70858902

IUPAC[(1S,3R)-8-[2-[(1R)-3-hydroxy-5-oxocyclohexyl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=CC(C)C(CC[C@H]3CC(=O)CC(O)C3)C21
InChIInChI=1S/C25H38O4/c1-5-16(3)25(28)29-23-11-15(2)10-19-8-6-17(4)22(24(19)23)9-7-18-12-20(26)14-21(27)13-18/h6,8,10,15-18,20,22-24,26H,5,7,9,11-14H2,1-4H3/t15-,16?,17?,18+,20?,22?,23-,24?/m0/s1
InChIKeyCYXSUYXCGLMQNH-WXPVLMEXSA-N
MW402.58 g/mol
LogP4.86
Rot. Bonds6

About [(1S,3R)-8-[2-[(1R)-3-hydroxy-5-oxocyclohexyl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

[(1S,3R)-8-[2-[(1R)-3-hydroxy-5-oxocyclohexyl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (PubChem CID 70858902) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is [(1S,3R)-8-[2-[(1R)-3-hydroxy-5-oxocyclohexyl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[(1S,3R)-8-[2-[(1R)-3-hydroxy-5-oxocyclohexyl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
PubChem CID70858902
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name[(1S,3R)-8-[2-[(1R)-3-hydroxy-5-oxocyclohexyl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=CC(C)C(CC[C@H]3CC(=O)CC(O)C3)C21
InChIInChI=1S/C25H38O4/c1-5-16(3)25(28)29-23-11-15(2)10-19-8-6-17(4)22(24(19)23)9-7-18-12-20(26)14-21(27)13-18/h6,8,10,15-18,20,22-24,26H,5,7,9,11-14H2,1-4H3/t15-,16?,17?,18+,20?,22?,23-,24?/m0/s1
InChIKeyCYXSUYXCGLMQNH-WXPVLMEXSA-N
XLogP4.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-8-[2-[(1R)-3-hydroxy-5-oxocyclohexyl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The IUPAC name of [(1S,3R)-8-[2-[(1R)-3-hydroxy-5-oxocyclohexyl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (CID 70858902) is [(1S,3R)-8-[2-[(1R)-3-hydroxy-5-oxocyclohexyl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.
What is the SMILES notation for [(1S,3R)-8-[2-[(1R)-3-hydroxy-5-oxocyclohexyl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The canonical SMILES for [(1S,3R)-8-[2-[(1R)-3-hydroxy-5-oxocyclohexyl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is CCC(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=CC(C)C(CC[C@H]3CC(=O)CC(O)C3)C21.
What is the InChIKey of [(1S,3R)-8-[2-[(1R)-3-hydroxy-5-oxocyclohexyl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The InChIKey is CYXSUYXCGLMQNH-WXPVLMEXSA-N. The full InChI is InChI=1S/C25H38O4/c1-5-16(3)25(28)29-23-11-15(2)10-19-8-6-17(4)22(24(19)23)9-7-18-12-20(26)14-21(27)13-18/h6,8,10,15-18,20,22-24,26H,5,7,9,11-14H2,1-4H3/t15-,16?,17?,18+,20?,22?,23-,24?/m0/s1.
What are the key properties of [(1S,3R)-8-[2-[(1R)-3-hydroxy-5-oxocyclohexyl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
[(1S,3R)-8-[2-[(1R)-3-hydroxy-5-oxocyclohexyl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate has a molecular weight of 402.58 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-8-[2-[(1R)-3-hydroxy-5-oxocyclohexyl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is sourced from PubChem (CID 70858902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).