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

C24H36O6 — CID 18640157

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

[(1S,3S,8S,8aR)-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]methyl (2S)-2-methylbutanoate (PubChem CID 18640157) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is [(1S,3S,8S,8aR)-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]methyl (2S)-2-methylbutanoate.

Molecular Properties

• Compound Name: [(1S,3S,8S,8aR)-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]methyl (2S)-2-methylbutanoate
• PubChem CID: 18640157
• Molecular Formula: C24H36O6
• Molecular Weight: 420.55 g/mol
• Exact Mass: 420.25
• IUPAC Name: [(1S,3S,8S,8aR)-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]methyl (2S)-2-methylbutanoate
• SMILES: CC[C@H](C)C(=O)OC[C@H]1C[C@H](CO)C=C2C=CC[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]21
• InChI: InChI=1S/C24H36O6/c1-3-15(2)24(28)29-14-19-10-16(13-25)9-18-6-4-5-17(23(18)19)7-8-21-11-20(26)12-22(27)30-21/h4,6,9,15-17,19-21,23,25-26H,3,5,7-8,10-14H2,1-2H3/t15-,16+,17+,19+,20+,21+,23-/m0/s1
• InChIKey: XQMFYNRSXLFVOQ-PARKQEIZSA-N
• XLogP: 3.17
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.55
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,8S,8aR)-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]methyl (2S)-2-methylbutanoate?

The IUPAC name of [(1S,3S,8S,8aR)-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]methyl (2S)-2-methylbutanoate (CID 18640157) is [(1S,3S,8S,8aR)-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]methyl (2S)-2-methylbutanoate.

What is the SMILES notation for [(1S,3S,8S,8aR)-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]methyl (2S)-2-methylbutanoate?

The canonical SMILES for [(1S,3S,8S,8aR)-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]methyl (2S)-2-methylbutanoate is CC[C@H](C)C(=O)OC[C@H]1C[C@H](CO)C=C2C=CC[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]21.

What is the InChIKey of [(1S,3S,8S,8aR)-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]methyl (2S)-2-methylbutanoate?

The InChIKey is XQMFYNRSXLFVOQ-PARKQEIZSA-N. The full InChI is InChI=1S/C24H36O6/c1-3-15(2)24(28)29-14-19-10-16(13-25)9-18-6-4-5-17(23(18)19)7-8-21-11-20(26)12-22(27)30-21/h4,6,9,15-17,19-21,23,25-26H,3,5,7-8,10-14H2,1-2H3/t15-,16+,17+,19+,20+,21+,23-/m0/s1.

What are the key properties of [(1S,3S,8S,8aR)-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]methyl (2S)-2-methylbutanoate?

[(1S,3S,8S,8aR)-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]methyl (2S)-2-methylbutanoate has a molecular weight of 420.55 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S,8S,8aR)-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]methyl (2S)-2-methylbutanoate is sourced from PubChem (CID 18640157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).