(1S,3R,6R,7R,9R,10R,11R,13R)-11-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one

C15H22O4 — CID 14357583

IUPAC(1S,3R,6R,7R,9R,10R,11R,13R)-11-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one
SMILESC[C@H]1C(=O)O[C@@H]2C[C@@]34O[C@@H]3C[C@@H](O)[C@H](C)[C@@]4(C)C[C@@H]21
InChIInChI=1S/C15H22O4/c1-7-9-5-14(3)8(2)10(16)4-12-15(14,19-12)6-11(9)18-13(7)17/h7-12,16H,4-6H2,1-3H3/t7-,8+,9-,10-,11-,12-,14-,15-/m1/s1
InChIKeyFHPVBZKSIDMPHU-ZZUJXLLWSA-N
MW266.34 g/mol
LogP1.50
Rot. Bonds

About (1S,3R,6R,7R,9R,10R,11R,13R)-11-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one

(1S,3R,6R,7R,9R,10R,11R,13R)-11-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one (PubChem CID 14357583) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1S,3R,6R,7R,9R,10R,11R,13R)-11-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one.

Molecular Properties

Compound Name(1S,3R,6R,7R,9R,10R,11R,13R)-11-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one
PubChem CID14357583
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(1S,3R,6R,7R,9R,10R,11R,13R)-11-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one
SMILESC[C@H]1C(=O)O[C@@H]2C[C@@]34O[C@@H]3C[C@@H](O)[C@H](C)[C@@]4(C)C[C@@H]21
InChIInChI=1S/C15H22O4/c1-7-9-5-14(3)8(2)10(16)4-12-15(14,19-12)6-11(9)18-13(7)17/h7-12,16H,4-6H2,1-3H3/t7-,8+,9-,10-,11-,12-,14-,15-/m1/s1
InChIKeyFHPVBZKSIDMPHU-ZZUJXLLWSA-N
XLogP1.50
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3R,6R,7R,9R,10R,11R,13R)-11-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,6R,7R,9R,10R,11R,13R)-11-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one?
The IUPAC name of (1S,3R,6R,7R,9R,10R,11R,13R)-11-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one (CID 14357583) is (1S,3R,6R,7R,9R,10R,11R,13R)-11-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one.
What is the SMILES notation for (1S,3R,6R,7R,9R,10R,11R,13R)-11-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one?
The canonical SMILES for (1S,3R,6R,7R,9R,10R,11R,13R)-11-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one is C[C@H]1C(=O)O[C@@H]2C[C@@]34O[C@@H]3C[C@@H](O)[C@H](C)[C@@]4(C)C[C@@H]21.
What is the InChIKey of (1S,3R,6R,7R,9R,10R,11R,13R)-11-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one?
The InChIKey is FHPVBZKSIDMPHU-ZZUJXLLWSA-N. The full InChI is InChI=1S/C15H22O4/c1-7-9-5-14(3)8(2)10(16)4-12-15(14,19-12)6-11(9)18-13(7)17/h7-12,16H,4-6H2,1-3H3/t7-,8+,9-,10-,11-,12-,14-,15-/m1/s1.
What are the key properties of (1S,3R,6R,7R,9R,10R,11R,13R)-11-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one?
(1S,3R,6R,7R,9R,10R,11R,13R)-11-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one has a molecular weight of 266.34 g/mol, XLogP of 1.50, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6R,7R,9R,10R,11R,13R)-11-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one is sourced from PubChem (CID 14357583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).