(2S,3R,4S,5S,6R)-2-[[(1S,2S,4aR,6R,7S,8aR)-2,6-dihydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H36O8 — CID 163158829

About (2S,3R,4S,5S,6R)-2-[[(1S,2S,4aR,6R,7S,8aR)-2,6-dihydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[[(1S,2S,4aR,6R,7S,8aR)-2,6-dihydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163158829) has the molecular formula C21H36O8 and a molecular weight of 416.51 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[(1S,2S,4aR,6R,7S,8aR)-2,6-dihydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[[(1S,2S,4aR,6R,7S,8aR)-2,6-dihydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 163158829
• Molecular Formula: C21H36O8
• Molecular Weight: 416.51 g/mol
• Exact Mass: 416.24
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[[(1S,2S,4aR,6R,7S,8aR)-2,6-dihydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C=C(C)[C@@H]1C[C@@H]2[C@](C)(CC[C@H](O)[C@@]2(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1O
• InChI: InChI=1S/C21H36O8/c1-10(2)11-7-14-20(3,8-12(11)23)6-5-15(24)21(14,4)29-19-18(27)17(26)16(25)13(9-22)28-19/h11-19,22-27H,1,5-9H2,2-4H3/t11-,12+,13+,14+,15-,16+,17-,18+,19-,20+,21-/m0/s1
• InChIKey: QFJOFIBECLNLGU-DPZMMSJYSA-N
• XLogP: -0.31
• TPSA: 139.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.51
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[[(1S,2S,4aR,6R,7S,8aR)-2,6-dihydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[[(1S,2S,4aR,6R,7S,8aR)-2,6-dihydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163158829) is (2S,3R,4S,5S,6R)-2-[[(1S,2S,4aR,6R,7S,8aR)-2,6-dihydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[[(1S,2S,4aR,6R,7S,8aR)-2,6-dihydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[(1S,2S,4aR,6R,7S,8aR)-2,6-dihydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C=C(C)[C@@H]1C[C@@H]2[C@](C)(CC[C@H](O)[C@@]2(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1O.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[(1S,2S,4aR,6R,7S,8aR)-2,6-dihydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is QFJOFIBECLNLGU-DPZMMSJYSA-N. The full InChI is InChI=1S/C21H36O8/c1-10(2)11-7-14-20(3,8-12(11)23)6-5-15(24)21(14,4)29-19-18(27)17(26)16(25)13(9-22)28-19/h11-19,22-27H,1,5-9H2,2-4H3/t11-,12+,13+,14+,15-,16+,17-,18+,19-,20+,21-/m0/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[[(1S,2S,4aR,6R,7S,8aR)-2,6-dihydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5S,6R)-2-[[(1S,2S,4aR,6R,7S,8aR)-2,6-dihydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 416.51 g/mol, XLogP of -0.31, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[[(1S,2S,4aR,6R,7S,8aR)-2,6-dihydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163158829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).