(2S,3R,4S,5S,6R)-2-[2-[(2S,4aS,5S,8aS)-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H36O7 — CID 171356161

IUPAC(2S,3R,4S,5S,6R)-2-[2-[(2S,4aS,5S,8aS)-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1=CC[C@H](O)[C@@]2(C)CC[C@H](C(C)(C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12
InChIInChI=1S/C21H36O7/c1-11-5-6-15(23)21(4)8-7-12(9-13(11)21)20(2,3)28-19-18(26)17(25)16(24)14(10-22)27-19/h5,12-19,22-26H,6-10H2,1-4H3/t12-,13-,14+,15-,16+,17-,18+,19-,21-/m0/s1
InChIKeyLUNVVQUHZIWXCU-MUWPCJJFSA-N
MW400.51 g/mol
LogP0.71
Rot. Bonds4

About (2S,3R,4S,5S,6R)-2-[2-[(2S,4aS,5S,8aS)-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[2-[(2S,4aS,5S,8aS)-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 171356161) has the molecular formula C21H36O7 and a molecular weight of 400.51 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[2-[(2S,4aS,5S,8aS)-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[2-[(2S,4aS,5S,8aS)-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID171356161
Molecular FormulaC21H36O7
Molecular Weight400.51 g/mol
Exact Mass400.25
IUPAC Name(2S,3R,4S,5S,6R)-2-[2-[(2S,4aS,5S,8aS)-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1=CC[C@H](O)[C@@]2(C)CC[C@H](C(C)(C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12
InChIInChI=1S/C21H36O7/c1-11-5-6-15(23)21(4)8-7-12(9-13(11)21)20(2,3)28-19-18(26)17(25)16(24)14(10-22)27-19/h5,12-19,22-26H,6-10H2,1-4H3/t12-,13-,14+,15-,16+,17-,18+,19-,21-/m0/s1
InChIKeyLUNVVQUHZIWXCU-MUWPCJJFSA-N
XLogP0.71
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 50.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5S,6R)-2-[2-[(2S,4aS,5S,8aS)-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[2-[(2S,4aS,5S,8aS)-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[2-[(2S,4aS,5S,8aS)-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 171356161) is (2S,3R,4S,5S,6R)-2-[2-[(2S,4aS,5S,8aS)-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[2-[(2S,4aS,5S,8aS)-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[2-[(2S,4aS,5S,8aS)-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC1=CC[C@H](O)[C@@]2(C)CC[C@H](C(C)(C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[2-[(2S,4aS,5S,8aS)-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is LUNVVQUHZIWXCU-MUWPCJJFSA-N. The full InChI is InChI=1S/C21H36O7/c1-11-5-6-15(23)21(4)8-7-12(9-13(11)21)20(2,3)28-19-18(26)17(25)16(24)14(10-22)27-19/h5,12-19,22-26H,6-10H2,1-4H3/t12-,13-,14+,15-,16+,17-,18+,19-,21-/m0/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[2-[(2S,4aS,5S,8aS)-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[2-[(2S,4aS,5S,8aS)-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 400.51 g/mol, XLogP of 0.71, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[2-[(2S,4aS,5S,8aS)-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 171356161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).