6-[[5,8-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]peroxy]-2-(hydroxymethyl)-2-methyloxane-3,4,5-triol

C22H40O10 — CID 163098478

About 6-[[5,8-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]peroxy]-2-(hydroxymethyl)-2-methyloxane-3,4,5-triol

6-[[5,8-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]peroxy]-2-(hydroxymethyl)-2-methyloxane-3,4,5-triol (PubChem CID 163098478) has the molecular formula C22H40O10 and a molecular weight of 464.55 g/mol. Its IUPAC name is 6-[[5,8-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]peroxy]-2-(hydroxymethyl)-2-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: 6-[[5,8-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]peroxy]-2-(hydroxymethyl)-2-methyloxane-3,4,5-triol
• PubChem CID: 163098478
• Molecular Formula: C22H40O10
• Molecular Weight: 464.55 g/mol
• Exact Mass: 464.26
• IUPAC Name: 6-[[5,8-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]peroxy]-2-(hydroxymethyl)-2-methyloxane-3,4,5-triol
• SMILES: CC(C)(O)C1CCC2(C)C(O)CCC(C)(O)C2C1OOC1OC(C)(CO)C(O)C(O)C1O
• InChI: InChI=1S/C22H40O10/c1-19(2,28)11-6-8-20(3)12(24)7-9-21(4,29)16(20)15(11)31-32-18-14(26)13(25)17(27)22(5,10-23)30-18/h11-18,23-29H,6-10H2,1-5H3
• InChIKey: DVHOYPKTBJPTSW-UHFFFAOYSA-N
• XLogP: -0.80
• TPSA: 169.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.55
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[5,8-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]peroxy]-2-(hydroxymethyl)-2-methyloxane-3,4,5-triol?

The IUPAC name of 6-[[5,8-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]peroxy]-2-(hydroxymethyl)-2-methyloxane-3,4,5-triol (CID 163098478) is 6-[[5,8-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]peroxy]-2-(hydroxymethyl)-2-methyloxane-3,4,5-triol.

What is the SMILES notation for 6-[[5,8-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]peroxy]-2-(hydroxymethyl)-2-methyloxane-3,4,5-triol?

The canonical SMILES for 6-[[5,8-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]peroxy]-2-(hydroxymethyl)-2-methyloxane-3,4,5-triol is CC(C)(O)C1CCC2(C)C(O)CCC(C)(O)C2C1OOC1OC(C)(CO)C(O)C(O)C1O.

What is the InChIKey of 6-[[5,8-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]peroxy]-2-(hydroxymethyl)-2-methyloxane-3,4,5-triol?

The InChIKey is DVHOYPKTBJPTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O10/c1-19(2,28)11-6-8-20(3)12(24)7-9-21(4,29)16(20)15(11)31-32-18-14(26)13(25)17(27)22(5,10-23)30-18/h11-18,23-29H,6-10H2,1-5H3.

What are the key properties of 6-[[5,8-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]peroxy]-2-(hydroxymethyl)-2-methyloxane-3,4,5-triol?

6-[[5,8-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]peroxy]-2-(hydroxymethyl)-2-methyloxane-3,4,5-triol has a molecular weight of 464.55 g/mol, XLogP of -0.80, 5 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5,8-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]peroxy]-2-(hydroxymethyl)-2-methyloxane-3,4,5-triol is sourced from PubChem (CID 163098478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).