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

C25H44O6 — CID 68953472

IUPAC(6S,7S)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-6,8,10-trimethyl-7-(oxan-2-yloxy)undecane-2,9-dione
SMILESCC(=O)CCC[C@H](C)[C@H](OC1CCCCO1)C(C)C(=O)C(C)(C)[C@@H]1CCOC(C)(C)O1
InChIInChI=1S/C25H44O6/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/t17-,19?,20-,21?,22-/m0/s1
InChIKeyVVBGISGQDXRHNJ-OSUCGGSGSA-N
MW440.62 g/mol
LogP5.07
Rot. Bonds11

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

(6S,7S)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-6,8,10-trimethyl-7-(oxan-2-yloxy)undecane-2,9-dione (PubChem CID 68953472) has the molecular formula C25H44O6 and a molecular weight of 440.62 g/mol. Its IUPAC name is (6S,7S)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-6,8,10-trimethyl-7-(oxan-2-yloxy)undecane-2,9-dione.

Molecular Properties

Compound Name(6S,7S)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-6,8,10-trimethyl-7-(oxan-2-yloxy)undecane-2,9-dione
PubChem CID68953472
Molecular FormulaC25H44O6
Molecular Weight440.62 g/mol
Exact Mass440.31
IUPAC Name(6S,7S)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-6,8,10-trimethyl-7-(oxan-2-yloxy)undecane-2,9-dione
SMILESCC(=O)CCC[C@H](C)[C@H](OC1CCCCO1)C(C)C(=O)C(C)(C)[C@@H]1CCOC(C)(C)O1
InChIInChI=1S/C25H44O6/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/t17-,19?,20-,21?,22-/m0/s1
InChIKeyVVBGISGQDXRHNJ-OSUCGGSGSA-N
XLogP5.07
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (6S,7S)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-6,8,10-trimethyl-7-(oxan-2-yloxy)undecane-2,9-dione?
The IUPAC name of (6S,7S)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-6,8,10-trimethyl-7-(oxan-2-yloxy)undecane-2,9-dione (CID 68953472) is (6S,7S)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-6,8,10-trimethyl-7-(oxan-2-yloxy)undecane-2,9-dione.
What is the SMILES notation for (6S,7S)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-6,8,10-trimethyl-7-(oxan-2-yloxy)undecane-2,9-dione?
The canonical SMILES for (6S,7S)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-6,8,10-trimethyl-7-(oxan-2-yloxy)undecane-2,9-dione is CC(=O)CCC[C@H](C)[C@H](OC1CCCCO1)C(C)C(=O)C(C)(C)[C@@H]1CCOC(C)(C)O1.
What is the InChIKey of (6S,7S)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-6,8,10-trimethyl-7-(oxan-2-yloxy)undecane-2,9-dione?
The InChIKey is VVBGISGQDXRHNJ-OSUCGGSGSA-N. The full InChI is InChI=1S/C25H44O6/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/t17-,19?,20-,21?,22-/m0/s1.
What are the key properties of (6S,7S)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-6,8,10-trimethyl-7-(oxan-2-yloxy)undecane-2,9-dione?
(6S,7S)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-6,8,10-trimethyl-7-(oxan-2-yloxy)undecane-2,9-dione has a molecular weight of 440.62 g/mol, XLogP of 5.07, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-6,8,10-trimethyl-7-(oxan-2-yloxy)undecane-2,9-dione is sourced from PubChem (CID 68953472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).