(1R,3R,7S,10R,11S)-11-hydroxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one

C14H20O4 — CID 177411279

IUPAC(1R,3R,7S,10R,11S)-11-hydroxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one
SMILESC[C@@H]1C=C[C@@H]2CC(=O)O[C@@H]2C[C@@]2(C)CC[C@]1(O)O2
InChIInChI=1S/C14H20O4/c1-9-3-4-10-7-12(15)17-11(10)8-13(2)5-6-14(9,16)18-13/h3-4,9-11,16H,5-8H2,1-2H3/t9-,10-,11-,13-,14+/m1/s1
InChIKeyCRWQOTQQMZJFRE-XMKDAVRRSA-N
MW252.31 g/mol
LogP1.77
Rot. Bonds

About (1R,3R,7S,10R,11S)-11-hydroxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one

(1R,3R,7S,10R,11S)-11-hydroxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one (PubChem CID 177411279) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (1R,3R,7S,10R,11S)-11-hydroxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one.

Molecular Properties

Compound Name(1R,3R,7S,10R,11S)-11-hydroxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one
PubChem CID177411279
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(1R,3R,7S,10R,11S)-11-hydroxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one
SMILESC[C@@H]1C=C[C@@H]2CC(=O)O[C@@H]2C[C@@]2(C)CC[C@]1(O)O2
InChIInChI=1S/C14H20O4/c1-9-3-4-10-7-12(15)17-11(10)8-13(2)5-6-14(9,16)18-13/h3-4,9-11,16H,5-8H2,1-2H3/t9-,10-,11-,13-,14+/m1/s1
InChIKeyCRWQOTQQMZJFRE-XMKDAVRRSA-N
XLogP1.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.77
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 (1R,3R,7S,10R,11S)-11-hydroxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one?
The IUPAC name of (1R,3R,7S,10R,11S)-11-hydroxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one (CID 177411279) is (1R,3R,7S,10R,11S)-11-hydroxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one.
What is the SMILES notation for (1R,3R,7S,10R,11S)-11-hydroxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one?
The canonical SMILES for (1R,3R,7S,10R,11S)-11-hydroxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one is C[C@@H]1C=C[C@@H]2CC(=O)O[C@@H]2C[C@@]2(C)CC[C@]1(O)O2.
What is the InChIKey of (1R,3R,7S,10R,11S)-11-hydroxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one?
The InChIKey is CRWQOTQQMZJFRE-XMKDAVRRSA-N. The full InChI is InChI=1S/C14H20O4/c1-9-3-4-10-7-12(15)17-11(10)8-13(2)5-6-14(9,16)18-13/h3-4,9-11,16H,5-8H2,1-2H3/t9-,10-,11-,13-,14+/m1/s1.
What are the key properties of (1R,3R,7S,10R,11S)-11-hydroxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one?
(1R,3R,7S,10R,11S)-11-hydroxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one has a molecular weight of 252.31 g/mol, XLogP of 1.77, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,7S,10R,11S)-11-hydroxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one is sourced from PubChem (CID 177411279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).