methyl (2R,3R,6R)-3,6-dihydroxy-2,6,10,14,14-pentamethyl-13,18-dioxononadecanoate

C25H46O6 — CID 25243602

IUPACmethyl (2R,3R,6R)-3,6-dihydroxy-2,6,10,14,14-pentamethyl-13,18-dioxononadecanoate
SMILESCOC(=O)[C@H](C)[C@H](O)CC[C@](C)(O)CCCC(C)CCC(=O)C(C)(C)CCCC(C)=O
InChIInChI=1S/C25H46O6/c1-18(12-13-22(28)24(4,5)15-9-11-19(2)26)10-8-16-25(6,30)17-14-21(27)20(3)23(29)31-7/h18,20-21,27,30H,8-17H2,1-7H3/t18?,20-,21-,25-/m1/s1
InChIKeyXKGRANJMUQHPIW-ZQYADJKOSA-N
MW442.64 g/mol
LogP4.63
Rot. Bonds17

About methyl (2R,3R,6R)-3,6-dihydroxy-2,6,10,14,14-pentamethyl-13,18-dioxononadecanoate

methyl (2R,3R,6R)-3,6-dihydroxy-2,6,10,14,14-pentamethyl-13,18-dioxononadecanoate (PubChem CID 25243602) has the molecular formula C25H46O6 and a molecular weight of 442.64 g/mol. Its IUPAC name is methyl (2R,3R,6R)-3,6-dihydroxy-2,6,10,14,14-pentamethyl-13,18-dioxononadecanoate.

Molecular Properties

Compound Namemethyl (2R,3R,6R)-3,6-dihydroxy-2,6,10,14,14-pentamethyl-13,18-dioxononadecanoate
PubChem CID25243602
Molecular FormulaC25H46O6
Molecular Weight442.64 g/mol
Exact Mass442.33
IUPAC Namemethyl (2R,3R,6R)-3,6-dihydroxy-2,6,10,14,14-pentamethyl-13,18-dioxononadecanoate
SMILESCOC(=O)[C@H](C)[C@H](O)CC[C@](C)(O)CCCC(C)CCC(=O)C(C)(C)CCCC(C)=O
InChIInChI=1S/C25H46O6/c1-18(12-13-22(28)24(4,5)15-9-11-19(2)26)10-8-16-25(6,30)17-14-21(27)20(3)23(29)31-7/h18,20-21,27,30H,8-17H2,1-7H3/t18?,20-,21-,25-/m1/s1
InChIKeyXKGRANJMUQHPIW-ZQYADJKOSA-N
XLogP4.63
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.64
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2R,3R,6R)-3,6-dihydroxy-2,6,10,14,14-pentamethyl-13,18-dioxononadecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,6R)-3,6-dihydroxy-2,6,10,14,14-pentamethyl-13,18-dioxononadecanoate?
The IUPAC name of methyl (2R,3R,6R)-3,6-dihydroxy-2,6,10,14,14-pentamethyl-13,18-dioxononadecanoate (CID 25243602) is methyl (2R,3R,6R)-3,6-dihydroxy-2,6,10,14,14-pentamethyl-13,18-dioxononadecanoate.
What is the SMILES notation for methyl (2R,3R,6R)-3,6-dihydroxy-2,6,10,14,14-pentamethyl-13,18-dioxononadecanoate?
The canonical SMILES for methyl (2R,3R,6R)-3,6-dihydroxy-2,6,10,14,14-pentamethyl-13,18-dioxononadecanoate is COC(=O)[C@H](C)[C@H](O)CC[C@](C)(O)CCCC(C)CCC(=O)C(C)(C)CCCC(C)=O.
What is the InChIKey of methyl (2R,3R,6R)-3,6-dihydroxy-2,6,10,14,14-pentamethyl-13,18-dioxononadecanoate?
The InChIKey is XKGRANJMUQHPIW-ZQYADJKOSA-N. The full InChI is InChI=1S/C25H46O6/c1-18(12-13-22(28)24(4,5)15-9-11-19(2)26)10-8-16-25(6,30)17-14-21(27)20(3)23(29)31-7/h18,20-21,27,30H,8-17H2,1-7H3/t18?,20-,21-,25-/m1/s1.
What are the key properties of methyl (2R,3R,6R)-3,6-dihydroxy-2,6,10,14,14-pentamethyl-13,18-dioxononadecanoate?
methyl (2R,3R,6R)-3,6-dihydroxy-2,6,10,14,14-pentamethyl-13,18-dioxononadecanoate has a molecular weight of 442.64 g/mol, XLogP of 4.63, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,6R)-3,6-dihydroxy-2,6,10,14,14-pentamethyl-13,18-dioxononadecanoate is sourced from PubChem (CID 25243602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).