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

C26H46O6 — CID 57268503

IUPAC(6S,7S)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-8-ethyl-6,10-dimethyl-7-(oxan-2-yloxy)undecane-2,9-dione
SMILESCCC(C(=O)C(C)(C)[C@@H]1CCOC(C)(C)O1)[C@@H](OC1CCCCO1)[C@@H](C)CCCC(C)=O
InChIInChI=1S/C26H46O6/c1-8-20(24(28)25(4,5)21-15-17-30-26(6,7)32-21)23(18(2)12-11-13-19(3)27)31-22-14-9-10-16-29-22/h18,20-23H,8-17H2,1-7H3/t18-,20?,21-,22?,23-/m0/s1
InChIKeyYXINDKOKURYFIH-RUVSMMTOSA-N
MW454.65 g/mol
LogP5.46
Rot. Bonds12

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

(6S,7S)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-8-ethyl-6,10-dimethyl-7-(oxan-2-yloxy)undecane-2,9-dione (PubChem CID 57268503) has the molecular formula C26H46O6 and a molecular weight of 454.65 g/mol. Its IUPAC name is (6S,7S)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-8-ethyl-6,10-dimethyl-7-(oxan-2-yloxy)undecane-2,9-dione.

Molecular Properties

Compound Name(6S,7S)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-8-ethyl-6,10-dimethyl-7-(oxan-2-yloxy)undecane-2,9-dione
PubChem CID57268503
Molecular FormulaC26H46O6
Molecular Weight454.65 g/mol
Exact Mass454.33
IUPAC Name(6S,7S)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-8-ethyl-6,10-dimethyl-7-(oxan-2-yloxy)undecane-2,9-dione
SMILESCCC(C(=O)C(C)(C)[C@@H]1CCOC(C)(C)O1)[C@@H](OC1CCCCO1)[C@@H](C)CCCC(C)=O
InChIInChI=1S/C26H46O6/c1-8-20(24(28)25(4,5)21-15-17-30-26(6,7)32-21)23(18(2)12-11-13-19(3)27)31-22-14-9-10-16-29-22/h18,20-23H,8-17H2,1-7H3/t18-,20?,21-,22?,23-/m0/s1
InChIKeyYXINDKOKURYFIH-RUVSMMTOSA-N
XLogP5.46
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6S,7S)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-8-ethyl-6,10-dimethyl-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]-8-ethyl-6,10-dimethyl-7-(oxan-2-yloxy)undecane-2,9-dione?
The IUPAC name of (6S,7S)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-8-ethyl-6,10-dimethyl-7-(oxan-2-yloxy)undecane-2,9-dione (CID 57268503) is (6S,7S)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-8-ethyl-6,10-dimethyl-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]-8-ethyl-6,10-dimethyl-7-(oxan-2-yloxy)undecane-2,9-dione?
The canonical SMILES for (6S,7S)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-8-ethyl-6,10-dimethyl-7-(oxan-2-yloxy)undecane-2,9-dione is CCC(C(=O)C(C)(C)[C@@H]1CCOC(C)(C)O1)[C@@H](OC1CCCCO1)[C@@H](C)CCCC(C)=O.
What is the InChIKey of (6S,7S)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-8-ethyl-6,10-dimethyl-7-(oxan-2-yloxy)undecane-2,9-dione?
The InChIKey is YXINDKOKURYFIH-RUVSMMTOSA-N. The full InChI is InChI=1S/C26H46O6/c1-8-20(24(28)25(4,5)21-15-17-30-26(6,7)32-21)23(18(2)12-11-13-19(3)27)31-22-14-9-10-16-29-22/h18,20-23H,8-17H2,1-7H3/t18-,20?,21-,22?,23-/m0/s1.
What are the key properties of (6S,7S)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-8-ethyl-6,10-dimethyl-7-(oxan-2-yloxy)undecane-2,9-dione?
(6S,7S)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-8-ethyl-6,10-dimethyl-7-(oxan-2-yloxy)undecane-2,9-dione has a molecular weight of 454.65 g/mol, XLogP of 5.46, 12 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]-8-ethyl-6,10-dimethyl-7-(oxan-2-yloxy)undecane-2,9-dione is sourced from PubChem (CID 57268503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).