(1R,6R,9Z,12S)-2-hydroxy-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-9-en-4-one

C15H24O5 — CID 46237778

IUPAC(1R,6R,9Z,12S)-2-hydroxy-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-9-en-4-one
SMILESC[C@@H]1CC/C=C\C[C@@H]2OC(C)(C)O[C@@H]2C(O)CC(=O)O1
InChIInChI=1S/C15H24O5/c1-10-7-5-4-6-8-12-14(20-15(2,3)19-12)11(16)9-13(17)18-10/h4,6,10-12,14,16H,5,7-9H2,1-3H3/b6-4-/t10-,11?,12+,14-/m1/s1
InChIKeyVFDLXYUDGDTNNL-ILDSLNBHSA-N
MW284.35 g/mol
LogP1.93
Rot. Bonds

About (1R,6R,9Z,12S)-2-hydroxy-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-9-en-4-one

(1R,6R,9Z,12S)-2-hydroxy-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-9-en-4-one (PubChem CID 46237778) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is (1R,6R,9Z,12S)-2-hydroxy-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-9-en-4-one.

Molecular Properties

Compound Name(1R,6R,9Z,12S)-2-hydroxy-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-9-en-4-one
PubChem CID46237778
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name(1R,6R,9Z,12S)-2-hydroxy-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-9-en-4-one
SMILESC[C@@H]1CC/C=C\C[C@@H]2OC(C)(C)O[C@@H]2C(O)CC(=O)O1
InChIInChI=1S/C15H24O5/c1-10-7-5-4-6-8-12-14(20-15(2,3)19-12)11(16)9-13(17)18-10/h4,6,10-12,14,16H,5,7-9H2,1-3H3/b6-4-/t10-,11?,12+,14-/m1/s1
InChIKeyVFDLXYUDGDTNNL-ILDSLNBHSA-N
XLogP1.93
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (1R,6R,9Z,12S)-2-hydroxy-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-9-en-4-one?
The IUPAC name of (1R,6R,9Z,12S)-2-hydroxy-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-9-en-4-one (CID 46237778) is (1R,6R,9Z,12S)-2-hydroxy-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-9-en-4-one.
What is the SMILES notation for (1R,6R,9Z,12S)-2-hydroxy-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-9-en-4-one?
The canonical SMILES for (1R,6R,9Z,12S)-2-hydroxy-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-9-en-4-one is C[C@@H]1CC/C=C\C[C@@H]2OC(C)(C)O[C@@H]2C(O)CC(=O)O1.
What is the InChIKey of (1R,6R,9Z,12S)-2-hydroxy-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-9-en-4-one?
The InChIKey is VFDLXYUDGDTNNL-ILDSLNBHSA-N. The full InChI is InChI=1S/C15H24O5/c1-10-7-5-4-6-8-12-14(20-15(2,3)19-12)11(16)9-13(17)18-10/h4,6,10-12,14,16H,5,7-9H2,1-3H3/b6-4-/t10-,11?,12+,14-/m1/s1.
What are the key properties of (1R,6R,9Z,12S)-2-hydroxy-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-9-en-4-one?
(1R,6R,9Z,12S)-2-hydroxy-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-9-en-4-one has a molecular weight of 284.35 g/mol, XLogP of 1.93, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,9Z,12S)-2-hydroxy-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-9-en-4-one is sourced from PubChem (CID 46237778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).