[3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-ethyl-2-methoxybutanoate

C25H38O7 — CID 67730955

IUPAC[3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-ethyl-2-methoxybutanoate
SMILESCCC(CC)(OC)C(=O)OC1CC(O)C=C2C=CC(C)C(CC[C@@H]3C[C@@H](O)CC(=O)O3)C21
InChIInChI=1S/C25H38O7/c1-5-25(6-2,30-4)24(29)32-21-13-17(26)11-16-8-7-15(3)20(23(16)21)10-9-19-12-18(27)14-22(28)31-19/h7-8,11,15,17-21,23,26-27H,5-6,9-10,12-14H2,1-4H3/t15?,17?,18-,19-,20?,21?,23?/m1/s1
InChIKeyUMZCTJXOBNAQJC-NXOIZFJKSA-N
MW450.57 g/mol
LogP3.08
Rot. Bonds8

About [3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-ethyl-2-methoxybutanoate

[3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-ethyl-2-methoxybutanoate (PubChem CID 67730955) has the molecular formula C25H38O7 and a molecular weight of 450.57 g/mol. Its IUPAC name is [3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-ethyl-2-methoxybutanoate.

Molecular Properties

Compound Name[3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-ethyl-2-methoxybutanoate
PubChem CID67730955
Molecular FormulaC25H38O7
Molecular Weight450.57 g/mol
Exact Mass450.26
IUPAC Name[3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-ethyl-2-methoxybutanoate
SMILESCCC(CC)(OC)C(=O)OC1CC(O)C=C2C=CC(C)C(CC[C@@H]3C[C@@H](O)CC(=O)O3)C21
InChIInChI=1S/C25H38O7/c1-5-25(6-2,30-4)24(29)32-21-13-17(26)11-16-8-7-15(3)20(23(16)21)10-9-19-12-18(27)14-22(28)31-19/h7-8,11,15,17-21,23,26-27H,5-6,9-10,12-14H2,1-4H3/t15?,17?,18-,19-,20?,21?,23?/m1/s1
InChIKeyUMZCTJXOBNAQJC-NXOIZFJKSA-N
XLogP3.08
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-ethyl-2-methoxybutanoate with MolForge

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Related Compounds

[(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methoxy-2-methylpropanoate
CID 67730995
[3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 3-methoxy-2-(methoxymethyl)-2-methylpropanoate
CID 67730999
4-(2,2-dimethylbutanoyloxy)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-6-methyl-2,3,4,4a,5,6-hexahydronaphthalene-2-carboxylic acid
CID 14373155
[8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 67356438
[(1R,3R,7R,8R,8aS)-3-hydroxy-8-[2-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2R)-2-methylbutanoate
CID 133126810
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-bis(trideuteriomethyl)butanoate
CID 45040400
[(1S,3S,7S,8S,8aR)-3-(diethylcarbamoyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 15057959
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;piperazine
CID 67145060
azanium;(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate;[(1S,3R,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 160796399
[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbut-3-enoate
CID 139600476
[(1S,3R,7S,8S,8aR)-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbut-3-enoate
CID 95198807
(6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-(3,3-dimethylpent-1-en-2-yloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 89186451

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-ethyl-2-methoxybutanoate?
The IUPAC name of [3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-ethyl-2-methoxybutanoate (CID 67730955) is [3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-ethyl-2-methoxybutanoate.
What is the SMILES notation for [3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-ethyl-2-methoxybutanoate?
The canonical SMILES for [3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-ethyl-2-methoxybutanoate is CCC(CC)(OC)C(=O)OC1CC(O)C=C2C=CC(C)C(CC[C@@H]3C[C@@H](O)CC(=O)O3)C21.
What is the InChIKey of [3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-ethyl-2-methoxybutanoate?
The InChIKey is UMZCTJXOBNAQJC-NXOIZFJKSA-N. The full InChI is InChI=1S/C25H38O7/c1-5-25(6-2,30-4)24(29)32-21-13-17(26)11-16-8-7-15(3)20(23(16)21)10-9-19-12-18(27)14-22(28)31-19/h7-8,11,15,17-21,23,26-27H,5-6,9-10,12-14H2,1-4H3/t15?,17?,18-,19-,20?,21?,23?/m1/s1.
What are the key properties of [3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-ethyl-2-methoxybutanoate?
[3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-ethyl-2-methoxybutanoate has a molecular weight of 450.57 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-ethyl-2-methoxybutanoate is sourced from PubChem (CID 67730955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).