1-[(3S,5aR,7R,9aR,9bS)-7-[(2S)-2-hydroxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]ethanone

C22H38O2 — CID 163750259

IUPAC1-[(3S,5aR,7R,9aR,9bS)-7-[(2S)-2-hydroxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]ethanone
SMILESCCCC[C@H](O)C[C@@H]1CC[C@@H]2[C@H](CCC3(C)[C@@H](C(C)=O)CC[C@@H]23)C1
InChIInChI=1S/C22H38O2/c1-4-5-6-18(24)14-16-7-8-19-17(13-16)11-12-22(3)20(15(2)23)9-10-21(19)22/h16-21,24H,4-14H2,1-3H3/t16-,17-,18+,19-,20-,21+,22?/m1/s1
InChIKeyLPJQRNZCWATRFJ-JOQBXGCJSA-N
MW334.54 g/mol
LogP5.38
Rot. Bonds6

About 1-[(3S,5aR,7R,9aR,9bS)-7-[(2S)-2-hydroxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]ethanone

1-[(3S,5aR,7R,9aR,9bS)-7-[(2S)-2-hydroxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]ethanone (PubChem CID 163750259) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is 1-[(3S,5aR,7R,9aR,9bS)-7-[(2S)-2-hydroxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,5aR,7R,9aR,9bS)-7-[(2S)-2-hydroxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]ethanone
PubChem CID163750259
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name1-[(3S,5aR,7R,9aR,9bS)-7-[(2S)-2-hydroxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]ethanone
SMILESCCCC[C@H](O)C[C@@H]1CC[C@@H]2[C@H](CCC3(C)[C@@H](C(C)=O)CC[C@@H]23)C1
InChIInChI=1S/C22H38O2/c1-4-5-6-18(24)14-16-7-8-19-17(13-16)11-12-22(3)20(15(2)23)9-10-21(19)22/h16-21,24H,4-14H2,1-3H3/t16-,17-,18+,19-,20-,21+,22?/m1/s1
InChIKeyLPJQRNZCWATRFJ-JOQBXGCJSA-N
XLogP5.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3S,5aR,7R,9aR,9bS)-7-[(2S)-2-hydroxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5aR,7R,9aR,9bS)-7-[(2S)-2-hydroxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]ethanone?
The IUPAC name of 1-[(3S,5aR,7R,9aR,9bS)-7-[(2S)-2-hydroxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]ethanone (CID 163750259) is 1-[(3S,5aR,7R,9aR,9bS)-7-[(2S)-2-hydroxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]ethanone.
What is the SMILES notation for 1-[(3S,5aR,7R,9aR,9bS)-7-[(2S)-2-hydroxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]ethanone?
The canonical SMILES for 1-[(3S,5aR,7R,9aR,9bS)-7-[(2S)-2-hydroxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]ethanone is CCCC[C@H](O)C[C@@H]1CC[C@@H]2[C@H](CCC3(C)[C@@H](C(C)=O)CC[C@@H]23)C1.
What is the InChIKey of 1-[(3S,5aR,7R,9aR,9bS)-7-[(2S)-2-hydroxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]ethanone?
The InChIKey is LPJQRNZCWATRFJ-JOQBXGCJSA-N. The full InChI is InChI=1S/C22H38O2/c1-4-5-6-18(24)14-16-7-8-19-17(13-16)11-12-22(3)20(15(2)23)9-10-21(19)22/h16-21,24H,4-14H2,1-3H3/t16-,17-,18+,19-,20-,21+,22?/m1/s1.
What are the key properties of 1-[(3S,5aR,7R,9aR,9bS)-7-[(2S)-2-hydroxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]ethanone?
1-[(3S,5aR,7R,9aR,9bS)-7-[(2S)-2-hydroxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]ethanone has a molecular weight of 334.54 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5aR,7R,9aR,9bS)-7-[(2S)-2-hydroxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]ethanone is sourced from PubChem (CID 163750259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).