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

C25H38O5 — CID 118138033

IUPAC[(7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2,3-trimethylbutanoate
SMILESCC(C)C(C)(C)C(=O)OC1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C25H38O5/c1-15(2)25(4,5)24(28)30-21-8-6-7-17-10-9-16(3)20(23(17)21)12-11-19-13-18(26)14-22(27)29-19/h7,9-10,15-16,18-21,23,26H,6,8,11-14H2,1-5H3/t16-,18+,19+,20-,21?,23-/m0/s1
InChIKeyOUUNUAKXWFRODZ-SCDPOZABSA-N
MW418.57 g/mol
LogP4.59
Rot. Bonds6

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

[(7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2,3-trimethylbutanoate (PubChem CID 118138033) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is [(7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2,3-trimethylbutanoate.

Molecular Properties

Compound Name[(7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2,3-trimethylbutanoate
PubChem CID118138033
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name[(7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2,3-trimethylbutanoate
SMILESCC(C)C(C)(C)C(=O)OC1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C25H38O5/c1-15(2)25(4,5)24(28)30-21-8-6-7-17-10-9-16(3)20(23(17)21)12-11-19-13-18(26)14-22(27)29-19/h7,9-10,15-16,18-21,23,26H,6,8,11-14H2,1-5H3/t16-,18+,19+,20-,21?,23-/m0/s1
InChIKeyOUUNUAKXWFRODZ-SCDPOZABSA-N
XLogP4.59
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2,3-trimethylbutanoate?
The IUPAC name of [(7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2,3-trimethylbutanoate (CID 118138033) is [(7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2,3-trimethylbutanoate.
What is the SMILES notation for [(7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2,3-trimethylbutanoate?
The canonical SMILES for [(7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2,3-trimethylbutanoate is CC(C)C(C)(C)C(=O)OC1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21.
What is the InChIKey of [(7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2,3-trimethylbutanoate?
The InChIKey is OUUNUAKXWFRODZ-SCDPOZABSA-N. The full InChI is InChI=1S/C25H38O5/c1-15(2)25(4,5)24(28)30-21-8-6-7-17-10-9-16(3)20(23(17)21)12-11-19-13-18(26)14-22(27)29-19/h7,9-10,15-16,18-21,23,26H,6,8,11-14H2,1-5H3/t16-,18+,19+,20-,21?,23-/m0/s1.
What are the key properties of [(7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2,3-trimethylbutanoate?
[(7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2,3-trimethylbutanoate has a molecular weight of 418.57 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2,3-trimethylbutanoate is sourced from PubChem (CID 118138033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).