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

C27H50O6 — CID 157282176

IUPAC(6S,8R)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-8-ethyl-6,10-dimethyl-7-(oxan-2-yloxy)undecane-2,9-dione;methane
SMILESC.CC[C@@H](C(=O)C(C)(C)[C@@H]1CCOC(C)(C)O1)C(OC1CCCCO1)[C@@H](C)CCCC(C)=O
InChIInChI=1S/C26H46O6.CH4/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;1H4/t18-,20+,21-,22?,23?;/m0./s1
InChIKeyAZUGWBFLSOISQT-SRMSJZFPSA-N
MW470.69 g/mol
LogP6.09
Rot. Bonds12

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

(6S,8R)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-8-ethyl-6,10-dimethyl-7-(oxan-2-yloxy)undecane-2,9-dione;methane (PubChem CID 157282176) has the molecular formula C27H50O6 and a molecular weight of 470.69 g/mol. Its IUPAC name is (6S,8R)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-8-ethyl-6,10-dimethyl-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]-8-ethyl-6,10-dimethyl-7-(oxan-2-yloxy)undecane-2,9-dione;methane
PubChem CID157282176
Molecular FormulaC27H50O6
Molecular Weight470.69 g/mol
Exact Mass470.36
IUPAC Name(6S,8R)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-8-ethyl-6,10-dimethyl-7-(oxan-2-yloxy)undecane-2,9-dione;methane
SMILESC.CC[C@@H](C(=O)C(C)(C)[C@@H]1CCOC(C)(C)O1)C(OC1CCCCO1)[C@@H](C)CCCC(C)=O
InChIInChI=1S/C26H46O6.CH4/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;1H4/t18-,20+,21-,22?,23?;/m0./s1
InChIKeyAZUGWBFLSOISQT-SRMSJZFPSA-N
XLogP6.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6S,8R)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-8-ethyl-6,10-dimethyl-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]-8-ethyl-6,10-dimethyl-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]-8-ethyl-6,10-dimethyl-7-(oxan-2-yloxy)undecane-2,9-dione;methane (CID 157282176) is (6S,8R)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-8-ethyl-6,10-dimethyl-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]-8-ethyl-6,10-dimethyl-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]-8-ethyl-6,10-dimethyl-7-(oxan-2-yloxy)undecane-2,9-dione;methane is C.CC[C@@H](C(=O)C(C)(C)[C@@H]1CCOC(C)(C)O1)C(OC1CCCCO1)[C@@H](C)CCCC(C)=O.
What is the InChIKey of (6S,8R)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-8-ethyl-6,10-dimethyl-7-(oxan-2-yloxy)undecane-2,9-dione;methane?
The InChIKey is AZUGWBFLSOISQT-SRMSJZFPSA-N. The full InChI is InChI=1S/C26H46O6.CH4/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;1H4/t18-,20+,21-,22?,23?;/m0./s1.
What are the key properties of (6S,8R)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-8-ethyl-6,10-dimethyl-7-(oxan-2-yloxy)undecane-2,9-dione;methane?
(6S,8R)-10-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-8-ethyl-6,10-dimethyl-7-(oxan-2-yloxy)undecane-2,9-dione;methane has a molecular weight of 470.69 g/mol, XLogP of 6.09, 12 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]-8-ethyl-6,10-dimethyl-7-(oxan-2-yloxy)undecane-2,9-dione;methane is sourced from PubChem (CID 157282176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).