(4R,14S)-14-methoxy-4-methyl-3,17-dioxabicyclo[14.1.0]heptadecane-2,15-dione

C17H28O5 — CID 56680590

IUPAC(4R,14S)-14-methoxy-4-methyl-3,17-dioxabicyclo[14.1.0]heptadecane-2,15-dione
SMILESCO[C@H]1CCCCCCCCC[C@@H](C)OC(=O)C2OC2C1=O
InChIInChI=1S/C17H28O5/c1-12-10-8-6-4-3-5-7-9-11-13(20-2)14(18)15-16(22-15)17(19)21-12/h12-13,15-16H,3-11H2,1-2H3/t12-,13+,15?,16?/m1/s1
InChIKeyVYIQZGUCEDELGZ-SQHUISNBSA-N
MW312.41 g/mol
LogP2.79
Rot. Bonds1

About (4R,14S)-14-methoxy-4-methyl-3,17-dioxabicyclo[14.1.0]heptadecane-2,15-dione

(4R,14S)-14-methoxy-4-methyl-3,17-dioxabicyclo[14.1.0]heptadecane-2,15-dione (PubChem CID 56680590) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is (4R,14S)-14-methoxy-4-methyl-3,17-dioxabicyclo[14.1.0]heptadecane-2,15-dione.

Molecular Properties

Compound Name(4R,14S)-14-methoxy-4-methyl-3,17-dioxabicyclo[14.1.0]heptadecane-2,15-dione
PubChem CID56680590
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name(4R,14S)-14-methoxy-4-methyl-3,17-dioxabicyclo[14.1.0]heptadecane-2,15-dione
SMILESCO[C@H]1CCCCCCCCC[C@@H](C)OC(=O)C2OC2C1=O
InChIInChI=1S/C17H28O5/c1-12-10-8-6-4-3-5-7-9-11-13(20-2)14(18)15-16(22-15)17(19)21-12/h12-13,15-16H,3-11H2,1-2H3/t12-,13+,15?,16?/m1/s1
InChIKeyVYIQZGUCEDELGZ-SQHUISNBSA-N
XLogP2.79
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,14S)-14-methoxy-4-methyl-3,17-dioxabicyclo[14.1.0]heptadecane-2,15-dione?
The IUPAC name of (4R,14S)-14-methoxy-4-methyl-3,17-dioxabicyclo[14.1.0]heptadecane-2,15-dione (CID 56680590) is (4R,14S)-14-methoxy-4-methyl-3,17-dioxabicyclo[14.1.0]heptadecane-2,15-dione.
What is the SMILES notation for (4R,14S)-14-methoxy-4-methyl-3,17-dioxabicyclo[14.1.0]heptadecane-2,15-dione?
The canonical SMILES for (4R,14S)-14-methoxy-4-methyl-3,17-dioxabicyclo[14.1.0]heptadecane-2,15-dione is CO[C@H]1CCCCCCCCC[C@@H](C)OC(=O)C2OC2C1=O.
What is the InChIKey of (4R,14S)-14-methoxy-4-methyl-3,17-dioxabicyclo[14.1.0]heptadecane-2,15-dione?
The InChIKey is VYIQZGUCEDELGZ-SQHUISNBSA-N. The full InChI is InChI=1S/C17H28O5/c1-12-10-8-6-4-3-5-7-9-11-13(20-2)14(18)15-16(22-15)17(19)21-12/h12-13,15-16H,3-11H2,1-2H3/t12-,13+,15?,16?/m1/s1.
What are the key properties of (4R,14S)-14-methoxy-4-methyl-3,17-dioxabicyclo[14.1.0]heptadecane-2,15-dione?
(4R,14S)-14-methoxy-4-methyl-3,17-dioxabicyclo[14.1.0]heptadecane-2,15-dione has a molecular weight of 312.41 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,14S)-14-methoxy-4-methyl-3,17-dioxabicyclo[14.1.0]heptadecane-2,15-dione is sourced from PubChem (CID 56680590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).