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

C25H38O5 — CID 14780832

IUPAC[(1S,3R,7S,8S,8aR)-3-ethyl-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCC[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)[C@@H](C)CC)C1
InChIInChI=1S/C25H38O5/c1-5-15(3)25(28)30-22-12-17(6-2)11-18-8-7-16(4)21(24(18)22)10-9-20-13-19(26)14-23(27)29-20/h7-8,11,15-17,19-22,24,26H,5-6,9-10,12-14H2,1-4H3/t15-,16-,17-,19+,20+,21-,22-,24-/m0/s1
InChIKeyKFMYBSCYSLPEQZ-PNFAOAAFSA-N
MW418.57 g/mol
LogP4.59
Rot. Bonds7

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

[(1S,3R,7S,8S,8aR)-3-ethyl-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (PubChem CID 14780832) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is [(1S,3R,7S,8S,8aR)-3-ethyl-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,3R,7S,8S,8aR)-3-ethyl-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
PubChem CID14780832
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name[(1S,3R,7S,8S,8aR)-3-ethyl-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCC[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)[C@@H](C)CC)C1
InChIInChI=1S/C25H38O5/c1-5-15(3)25(28)30-22-12-17(6-2)11-18-8-7-16(4)21(24(18)22)10-9-20-13-19(26)14-23(27)29-20/h7-8,11,15-17,19-22,24,26H,5-6,9-10,12-14H2,1-4H3/t15-,16-,17-,19+,20+,21-,22-,24-/m0/s1
InChIKeyKFMYBSCYSLPEQZ-PNFAOAAFSA-N
XLogP4.59
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
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 [(1S,3R,7S,8S,8aR)-3-ethyl-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S,8S,8aR)-3-ethyl-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The IUPAC name of [(1S,3R,7S,8S,8aR)-3-ethyl-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (CID 14780832) is [(1S,3R,7S,8S,8aR)-3-ethyl-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(1S,3R,7S,8S,8aR)-3-ethyl-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The canonical SMILES for [(1S,3R,7S,8S,8aR)-3-ethyl-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate is CC[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)[C@@H](C)CC)C1.
What is the InChIKey of [(1S,3R,7S,8S,8aR)-3-ethyl-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The InChIKey is KFMYBSCYSLPEQZ-PNFAOAAFSA-N. The full InChI is InChI=1S/C25H38O5/c1-5-15(3)25(28)30-22-12-17(6-2)11-18-8-7-16(4)21(24(18)22)10-9-20-13-19(26)14-23(27)29-20/h7-8,11,15-17,19-22,24,26H,5-6,9-10,12-14H2,1-4H3/t15-,16-,17-,19+,20+,21-,22-,24-/m0/s1.
What are the key properties of [(1S,3R,7S,8S,8aR)-3-ethyl-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
[(1S,3R,7S,8S,8aR)-3-ethyl-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate has a molecular weight of 418.57 g/mol, XLogP of 4.59, 7 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)-3-ethyl-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 14780832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).