(1S,4R,9R,12S,13R)-12-hydroxy-11,11,13-trimethyl-2-oxatetracyclo[5.5.1.01,9.04,13]tridec-6-ene-5,10-dione

C15H18O4 — CID 14487984

IUPAC(1S,4R,9R,12S,13R)-12-hydroxy-11,11,13-trimethyl-2-oxatetracyclo[5.5.1.01,9.04,13]tridec-6-ene-5,10-dione
SMILESCC1(C)C(=O)[C@@H]2CC3=CC(=O)[C@H]4CO[C@]2([C@H]1O)[C@@]34C
InChIInChI=1S/C15H18O4/c1-13(2)11(17)8-4-7-5-10(16)9-6-19-15(8,12(13)18)14(7,9)3/h5,8-9,12,18H,4,6H2,1-3H3/t8-,9+,12-,14-,15+/m0/s1
InChIKeyZLCDFNVVFWHYPJ-XBXBGQDHSA-N
MW262.30 g/mol
LogP0.88
Rot. Bonds

About (1S,4R,9R,12S,13R)-12-hydroxy-11,11,13-trimethyl-2-oxatetracyclo[5.5.1.01,9.04,13]tridec-6-ene-5,10-dione

(1S,4R,9R,12S,13R)-12-hydroxy-11,11,13-trimethyl-2-oxatetracyclo[5.5.1.01,9.04,13]tridec-6-ene-5,10-dione (PubChem CID 14487984) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is (1S,4R,9R,12S,13R)-12-hydroxy-11,11,13-trimethyl-2-oxatetracyclo[5.5.1.01,9.04,13]tridec-6-ene-5,10-dione.

Molecular Properties

Compound Name(1S,4R,9R,12S,13R)-12-hydroxy-11,11,13-trimethyl-2-oxatetracyclo[5.5.1.01,9.04,13]tridec-6-ene-5,10-dione
PubChem CID14487984
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name(1S,4R,9R,12S,13R)-12-hydroxy-11,11,13-trimethyl-2-oxatetracyclo[5.5.1.01,9.04,13]tridec-6-ene-5,10-dione
SMILESCC1(C)C(=O)[C@@H]2CC3=CC(=O)[C@H]4CO[C@]2([C@H]1O)[C@@]34C
InChIInChI=1S/C15H18O4/c1-13(2)11(17)8-4-7-5-10(16)9-6-19-15(8,12(13)18)14(7,9)3/h5,8-9,12,18H,4,6H2,1-3H3/t8-,9+,12-,14-,15+/m0/s1
InChIKeyZLCDFNVVFWHYPJ-XBXBGQDHSA-N
XLogP0.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,4R,9R,12S,13R)-12-hydroxy-11,11,13-trimethyl-2-oxatetracyclo[5.5.1.01,9.04,13]tridec-6-ene-5,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,9R,12S,13R)-12-hydroxy-11,11,13-trimethyl-2-oxatetracyclo[5.5.1.01,9.04,13]tridec-6-ene-5,10-dione?
The IUPAC name of (1S,4R,9R,12S,13R)-12-hydroxy-11,11,13-trimethyl-2-oxatetracyclo[5.5.1.01,9.04,13]tridec-6-ene-5,10-dione (CID 14487984) is (1S,4R,9R,12S,13R)-12-hydroxy-11,11,13-trimethyl-2-oxatetracyclo[5.5.1.01,9.04,13]tridec-6-ene-5,10-dione.
What is the SMILES notation for (1S,4R,9R,12S,13R)-12-hydroxy-11,11,13-trimethyl-2-oxatetracyclo[5.5.1.01,9.04,13]tridec-6-ene-5,10-dione?
The canonical SMILES for (1S,4R,9R,12S,13R)-12-hydroxy-11,11,13-trimethyl-2-oxatetracyclo[5.5.1.01,9.04,13]tridec-6-ene-5,10-dione is CC1(C)C(=O)[C@@H]2CC3=CC(=O)[C@H]4CO[C@]2([C@H]1O)[C@@]34C.
What is the InChIKey of (1S,4R,9R,12S,13R)-12-hydroxy-11,11,13-trimethyl-2-oxatetracyclo[5.5.1.01,9.04,13]tridec-6-ene-5,10-dione?
The InChIKey is ZLCDFNVVFWHYPJ-XBXBGQDHSA-N. The full InChI is InChI=1S/C15H18O4/c1-13(2)11(17)8-4-7-5-10(16)9-6-19-15(8,12(13)18)14(7,9)3/h5,8-9,12,18H,4,6H2,1-3H3/t8-,9+,12-,14-,15+/m0/s1.
What are the key properties of (1S,4R,9R,12S,13R)-12-hydroxy-11,11,13-trimethyl-2-oxatetracyclo[5.5.1.01,9.04,13]tridec-6-ene-5,10-dione?
(1S,4R,9R,12S,13R)-12-hydroxy-11,11,13-trimethyl-2-oxatetracyclo[5.5.1.01,9.04,13]tridec-6-ene-5,10-dione has a molecular weight of 262.30 g/mol, XLogP of 0.88, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,9R,12S,13R)-12-hydroxy-11,11,13-trimethyl-2-oxatetracyclo[5.5.1.01,9.04,13]tridec-6-ene-5,10-dione is sourced from PubChem (CID 14487984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).