(1S,5R,9E,11R,14S)-14-hydroxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one

C14H22O4 — CID 24766618

IUPAC(1S,5R,9E,11R,14S)-14-hydroxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one
SMILESC[C@@H]1CCC/C=C\[C@H]2CC[C@H](O)[C@H](CC(=O)O1)O2
InChIInChI=1S/C14H22O4/c1-10-5-3-2-4-6-11-7-8-12(15)13(18-11)9-14(16)17-10/h4,6,10-13,15H,2-3,5,7-9H2,1H3/b6-4-/t10-,11+,12+,13+/m1/s1
InChIKeyFDJDTDDUDZAAFP-GWAQOIJVSA-N
MW254.33 g/mol
LogP1.96
Rot. Bonds

About (1S,5R,9E,11R,14S)-14-hydroxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one

(1S,5R,9E,11R,14S)-14-hydroxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one (PubChem CID 24766618) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (1S,5R,9E,11R,14S)-14-hydroxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one.

Molecular Properties

Compound Name(1S,5R,9E,11R,14S)-14-hydroxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one
PubChem CID24766618
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(1S,5R,9E,11R,14S)-14-hydroxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one
SMILESC[C@@H]1CCC/C=C\[C@H]2CC[C@H](O)[C@H](CC(=O)O1)O2
InChIInChI=1S/C14H22O4/c1-10-5-3-2-4-6-11-7-8-12(15)13(18-11)9-14(16)17-10/h4,6,10-13,15H,2-3,5,7-9H2,1H3/b6-4-/t10-,11+,12+,13+/m1/s1
InChIKeyFDJDTDDUDZAAFP-GWAQOIJVSA-N
XLogP1.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,9E,11R,14S)-14-hydroxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one?
The IUPAC name of (1S,5R,9E,11R,14S)-14-hydroxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one (CID 24766618) is (1S,5R,9E,11R,14S)-14-hydroxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one.
What is the SMILES notation for (1S,5R,9E,11R,14S)-14-hydroxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one?
The canonical SMILES for (1S,5R,9E,11R,14S)-14-hydroxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one is C[C@@H]1CCC/C=C\[C@H]2CC[C@H](O)[C@H](CC(=O)O1)O2.
What is the InChIKey of (1S,5R,9E,11R,14S)-14-hydroxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one?
The InChIKey is FDJDTDDUDZAAFP-GWAQOIJVSA-N. The full InChI is InChI=1S/C14H22O4/c1-10-5-3-2-4-6-11-7-8-12(15)13(18-11)9-14(16)17-10/h4,6,10-13,15H,2-3,5,7-9H2,1H3/b6-4-/t10-,11+,12+,13+/m1/s1.
What are the key properties of (1S,5R,9E,11R,14S)-14-hydroxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one?
(1S,5R,9E,11R,14S)-14-hydroxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one has a molecular weight of 254.33 g/mol, XLogP of 1.96, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,9E,11R,14S)-14-hydroxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one is sourced from PubChem (CID 24766618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).