2-[5-(3,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C26H44O8 — CID 162996953

About 2-[5-(3,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[5-(3,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162996953) has the molecular formula C26H44O8 and a molecular weight of 484.63 g/mol. Its IUPAC name is 2-[5-(3,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[5-(3,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162996953
• Molecular Formula: C26H44O8
• Molecular Weight: 484.63 g/mol
• Exact Mass: 484.30
• IUPAC Name: 2-[5-(3,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C=C1C(O)CC2C(C)(C)C(O)CCC2(C)C1CCC(C)=CCOC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C26H44O8/c1-14(9-11-33-24-23(32)22(31)21(30)18(13-27)34-24)6-7-16-15(2)17(28)12-19-25(3,4)20(29)8-10-26(16,19)5/h9,16-24,27-32H,2,6-8,10-13H2,1,3-5H3
• InChIKey: KNUOBVOZKPIYTP-UHFFFAOYSA-N
• XLogP: 1.27
• TPSA: 139.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.63
LogP ≤ 5	1.27
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 2-[5-(3,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[5-(3,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162996953) is 2-[5-(3,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[5-(3,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[5-(3,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C=C1C(O)CC2C(C)(C)C(O)CCC2(C)C1CCC(C)=CCOC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of 2-[5-(3,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is KNUOBVOZKPIYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O8/c1-14(9-11-33-24-23(32)22(31)21(30)18(13-27)34-24)6-7-16-15(2)17(28)12-19-25(3,4)20(29)8-10-26(16,19)5/h9,16-24,27-32H,2,6-8,10-13H2,1,3-5H3.

What are the key properties of 2-[5-(3,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[5-(3,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 484.63 g/mol, XLogP of 1.27, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162996953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).