2-[7-[4-hydroxy-4-[6-(1-hydroxypropan-2-yl)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-2-yl]-8-methyl-6,10-dioxaspiro[4.5]decan-9-yl]pentane-2,3-diol

C29H54O8 — CID 5248999

About 2-[7-[4-hydroxy-4-[6-(1-hydroxypropan-2-yl)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-2-yl]-8-methyl-6,10-dioxaspiro[4.5]decan-9-yl]pentane-2,3-diol

2-[7-[4-hydroxy-4-[6-(1-hydroxypropan-2-yl)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-2-yl]-8-methyl-6,10-dioxaspiro[4.5]decan-9-yl]pentane-2,3-diol (PubChem CID 5248999) has the molecular formula C29H54O8 and a molecular weight of 530.74 g/mol. Its IUPAC name is 2-[7-[4-hydroxy-4-[6-(1-hydroxypropan-2-yl)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-2-yl]-8-methyl-6,10-dioxaspiro[4.5]decan-9-yl]pentane-2,3-diol.

Molecular Properties

• Compound Name: 2-[7-[4-hydroxy-4-[6-(1-hydroxypropan-2-yl)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-2-yl]-8-methyl-6,10-dioxaspiro[4.5]decan-9-yl]pentane-2,3-diol
• PubChem CID: 5248999
• Molecular Formula: C29H54O8
• Molecular Weight: 530.74 g/mol
• Exact Mass: 530.38
• IUPAC Name: 2-[7-[4-hydroxy-4-[6-(1-hydroxypropan-2-yl)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-2-yl]-8-methyl-6,10-dioxaspiro[4.5]decan-9-yl]pentane-2,3-diol
• SMILES: CCC(O)C(C)(O)C1OC2(CCCC2)OC(C(C)CC(C)(O)C2OC(C)(C)OC(C(C)CO)C2C)C1C
• InChI: InChI=1S/C29H54O8/c1-10-21(31)28(9,33)25-20(5)22(35-29(37-25)13-11-12-14-29)17(2)15-27(8,32)24-19(4)23(18(3)16-30)34-26(6,7)36-24/h17-25,30-33H,10-16H2,1-9H3
• InChIKey: RLMQPUZSCUCHAH-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 117.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.74
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-hydroxy-4-[6-(1-hydroxypropan-2-yl)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-2-yl]-8-methyl-6,10-dioxaspiro[4.5]decan-9-yl]pentane-2,3-diol?

The IUPAC name of 2-[7-[4-hydroxy-4-[6-(1-hydroxypropan-2-yl)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-2-yl]-8-methyl-6,10-dioxaspiro[4.5]decan-9-yl]pentane-2,3-diol (CID 5248999) is 2-[7-[4-hydroxy-4-[6-(1-hydroxypropan-2-yl)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-2-yl]-8-methyl-6,10-dioxaspiro[4.5]decan-9-yl]pentane-2,3-diol.

What is the SMILES notation for 2-[7-[4-hydroxy-4-[6-(1-hydroxypropan-2-yl)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-2-yl]-8-methyl-6,10-dioxaspiro[4.5]decan-9-yl]pentane-2,3-diol?

The canonical SMILES for 2-[7-[4-hydroxy-4-[6-(1-hydroxypropan-2-yl)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-2-yl]-8-methyl-6,10-dioxaspiro[4.5]decan-9-yl]pentane-2,3-diol is CCC(O)C(C)(O)C1OC2(CCCC2)OC(C(C)CC(C)(O)C2OC(C)(C)OC(C(C)CO)C2C)C1C.

What is the InChIKey of 2-[7-[4-hydroxy-4-[6-(1-hydroxypropan-2-yl)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-2-yl]-8-methyl-6,10-dioxaspiro[4.5]decan-9-yl]pentane-2,3-diol?

The InChIKey is RLMQPUZSCUCHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54O8/c1-10-21(31)28(9,33)25-20(5)22(35-29(37-25)13-11-12-14-29)17(2)15-27(8,32)24-19(4)23(18(3)16-30)34-26(6,7)36-24/h17-25,30-33H,10-16H2,1-9H3.

What are the key properties of 2-[7-[4-hydroxy-4-[6-(1-hydroxypropan-2-yl)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-2-yl]-8-methyl-6,10-dioxaspiro[4.5]decan-9-yl]pentane-2,3-diol?

2-[7-[4-hydroxy-4-[6-(1-hydroxypropan-2-yl)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-2-yl]-8-methyl-6,10-dioxaspiro[4.5]decan-9-yl]pentane-2,3-diol has a molecular weight of 530.74 g/mol, XLogP of 3.76, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[4-hydroxy-4-[6-(1-hydroxypropan-2-yl)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-2-yl]-8-methyl-6,10-dioxaspiro[4.5]decan-9-yl]pentane-2,3-diol is sourced from PubChem (CID 5248999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).