5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pentan-2-one

C16H28O6 — CID 101443242

IUPAC5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pentan-2-one
SMILESCC1(C)OC[C@H](CCCC(=O)COC[C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C16H28O6/c1-15(2)19-10-13(21-15)7-5-6-12(17)8-18-9-14-11-20-16(3,4)22-14/h13-14H,5-11H2,1-4H3/t13-,14-/m0/s1
InChIKeyMBSSEDBZYDVCCT-KBPBESRZSA-N
MW316.39 g/mol
LogP2.05
Rot. Bonds8

About 5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pentan-2-one

5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pentan-2-one (PubChem CID 101443242) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is 5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pentan-2-one.

Molecular Properties

Compound Name5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pentan-2-one
PubChem CID101443242
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Name5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pentan-2-one
SMILESCC1(C)OC[C@H](CCCC(=O)COC[C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C16H28O6/c1-15(2)19-10-13(21-15)7-5-6-12(17)8-18-9-14-11-20-16(3,4)22-14/h13-14H,5-11H2,1-4H3/t13-,14-/m0/s1
InChIKeyMBSSEDBZYDVCCT-KBPBESRZSA-N
XLogP2.05
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pentan-2-one?
The IUPAC name of 5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pentan-2-one (CID 101443242) is 5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pentan-2-one.
What is the SMILES notation for 5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pentan-2-one?
The canonical SMILES for 5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pentan-2-one is CC1(C)OC[C@H](CCCC(=O)COC[C@H]2COC(C)(C)O2)O1.
What is the InChIKey of 5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pentan-2-one?
The InChIKey is MBSSEDBZYDVCCT-KBPBESRZSA-N. The full InChI is InChI=1S/C16H28O6/c1-15(2)19-10-13(21-15)7-5-6-12(17)8-18-9-14-11-20-16(3,4)22-14/h13-14H,5-11H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of 5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pentan-2-one?
5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pentan-2-one has a molecular weight of 316.39 g/mol, XLogP of 2.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pentan-2-one is sourced from PubChem (CID 101443242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).