(6S,8R)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-6,8,10-trimethyl-7-(oxan-2-yloxy)undecane-2,9-dione;methane

C26H48O6 — CID 158065315

IUPAC(6S,8R)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-6,8,10-trimethyl-7-(oxan-2-yloxy)undecane-2,9-dione;methane
SMILESC.CC(=O)CCC[C@H](C)C(OC1CCCCO1)[C@@H](C)C(=O)C(C)(C)[C@@H]1CCOC(C)(C)O1
InChIInChI=1S/C25H44O6.CH4/c1-17(11-10-12-18(2)26)22(30-21-13-8-9-15-28-21)19(3)23(27)24(4,5)20-14-16-29-25(6,7)31-20;/h17,19-22H,8-16H2,1-7H3;1H4/t17-,19+,20-,21?,22?;/m0./s1
InChIKeyFLDNWTVYXSPAHC-FKAOEFOOSA-N
MW456.66 g/mol
LogP5.70
Rot. Bonds11

About (6S,8R)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-6,8,10-trimethyl-7-(oxan-2-yloxy)undecane-2,9-dione;methane

(6S,8R)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-6,8,10-trimethyl-7-(oxan-2-yloxy)undecane-2,9-dione;methane (PubChem CID 158065315) has the molecular formula C26H48O6 and a molecular weight of 456.66 g/mol. Its IUPAC name is (6S,8R)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-6,8,10-trimethyl-7-(oxan-2-yloxy)undecane-2,9-dione;methane.

Molecular Properties

Compound Name(6S,8R)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-6,8,10-trimethyl-7-(oxan-2-yloxy)undecane-2,9-dione;methane
PubChem CID158065315
Molecular FormulaC26H48O6
Molecular Weight456.66 g/mol
Exact Mass456.35
IUPAC Name(6S,8R)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-6,8,10-trimethyl-7-(oxan-2-yloxy)undecane-2,9-dione;methane
SMILESC.CC(=O)CCC[C@H](C)C(OC1CCCCO1)[C@@H](C)C(=O)C(C)(C)[C@@H]1CCOC(C)(C)O1
InChIInChI=1S/C25H44O6.CH4/c1-17(11-10-12-18(2)26)22(30-21-13-8-9-15-28-21)19(3)23(27)24(4,5)20-14-16-29-25(6,7)31-20;/h17,19-22H,8-16H2,1-7H3;1H4/t17-,19+,20-,21?,22?;/m0./s1
InChIKeyFLDNWTVYXSPAHC-FKAOEFOOSA-N
XLogP5.70
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.66
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6S,8R)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-6,8,10-trimethyl-7-(oxan-2-yloxy)undecane-2,9-dione;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,8R)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-6,8,10-trimethyl-7-(oxan-2-yloxy)undecane-2,9-dione;methane?
The IUPAC name of (6S,8R)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-6,8,10-trimethyl-7-(oxan-2-yloxy)undecane-2,9-dione;methane (CID 158065315) is (6S,8R)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-6,8,10-trimethyl-7-(oxan-2-yloxy)undecane-2,9-dione;methane.
What is the SMILES notation for (6S,8R)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-6,8,10-trimethyl-7-(oxan-2-yloxy)undecane-2,9-dione;methane?
The canonical SMILES for (6S,8R)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-6,8,10-trimethyl-7-(oxan-2-yloxy)undecane-2,9-dione;methane is C.CC(=O)CCC[C@H](C)C(OC1CCCCO1)[C@@H](C)C(=O)C(C)(C)[C@@H]1CCOC(C)(C)O1.
What is the InChIKey of (6S,8R)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-6,8,10-trimethyl-7-(oxan-2-yloxy)undecane-2,9-dione;methane?
The InChIKey is FLDNWTVYXSPAHC-FKAOEFOOSA-N. The full InChI is InChI=1S/C25H44O6.CH4/c1-17(11-10-12-18(2)26)22(30-21-13-8-9-15-28-21)19(3)23(27)24(4,5)20-14-16-29-25(6,7)31-20;/h17,19-22H,8-16H2,1-7H3;1H4/t17-,19+,20-,21?,22?;/m0./s1.
What are the key properties of (6S,8R)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-6,8,10-trimethyl-7-(oxan-2-yloxy)undecane-2,9-dione;methane?
(6S,8R)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-6,8,10-trimethyl-7-(oxan-2-yloxy)undecane-2,9-dione;methane has a molecular weight of 456.66 g/mol, XLogP of 5.70, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-6,8,10-trimethyl-7-(oxan-2-yloxy)undecane-2,9-dione;methane is sourced from PubChem (CID 158065315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).