(1S,2S,6R,7R,8R,11S,12S)-11-(hydroxymethyl)-4,4-dimethyl-3,5,10-trioxatetracyclo[5.5.1.02,6.08,12]tridecan-9-one

C13H18O5 — CID 23256134

IUPAC(1S,2S,6R,7R,8R,11S,12S)-11-(hydroxymethyl)-4,4-dimethyl-3,5,10-trioxatetracyclo[5.5.1.02,6.08,12]tridecan-9-one
SMILESCC1(C)O[C@@H]2[C@@H]3C[C@H]([C@@H]2O1)[C@H]1[C@@H]3C(=O)O[C@@H]1CO
InChIInChI=1S/C13H18O5/c1-13(2)17-10-5-3-6(11(10)18-13)9-8(5)7(4-14)16-12(9)15/h5-11,14H,3-4H2,1-2H3/t5-,6+,7+,8+,9+,10-,11+/m0/s1
InChIKeyPQFOMTSJFDRMDY-YGWHWJNPSA-N
MW254.28 g/mol
LogP0.31
Rot. Bonds1

About (1S,2S,6R,7R,8R,11S,12S)-11-(hydroxymethyl)-4,4-dimethyl-3,5,10-trioxatetracyclo[5.5.1.02,6.08,12]tridecan-9-one

(1S,2S,6R,7R,8R,11S,12S)-11-(hydroxymethyl)-4,4-dimethyl-3,5,10-trioxatetracyclo[5.5.1.02,6.08,12]tridecan-9-one (PubChem CID 23256134) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is (1S,2S,6R,7R,8R,11S,12S)-11-(hydroxymethyl)-4,4-dimethyl-3,5,10-trioxatetracyclo[5.5.1.02,6.08,12]tridecan-9-one.

Molecular Properties

Compound Name(1S,2S,6R,7R,8R,11S,12S)-11-(hydroxymethyl)-4,4-dimethyl-3,5,10-trioxatetracyclo[5.5.1.02,6.08,12]tridecan-9-one
PubChem CID23256134
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name(1S,2S,6R,7R,8R,11S,12S)-11-(hydroxymethyl)-4,4-dimethyl-3,5,10-trioxatetracyclo[5.5.1.02,6.08,12]tridecan-9-one
SMILESCC1(C)O[C@@H]2[C@@H]3C[C@H]([C@@H]2O1)[C@H]1[C@@H]3C(=O)O[C@@H]1CO
InChIInChI=1S/C13H18O5/c1-13(2)17-10-5-3-6(11(10)18-13)9-8(5)7(4-14)16-12(9)15/h5-11,14H,3-4H2,1-2H3/t5-,6+,7+,8+,9+,10-,11+/m0/s1
InChIKeyPQFOMTSJFDRMDY-YGWHWJNPSA-N
XLogP0.31
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2S,6R,7R,8R,11S,12S)-11-(hydroxymethyl)-4,4-dimethyl-3,5,10-trioxatetracyclo[5.5.1.02,6.08,12]tridecan-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R,8R,11S,12S)-11-(hydroxymethyl)-4,4-dimethyl-3,5,10-trioxatetracyclo[5.5.1.02,6.08,12]tridecan-9-one?
The IUPAC name of (1S,2S,6R,7R,8R,11S,12S)-11-(hydroxymethyl)-4,4-dimethyl-3,5,10-trioxatetracyclo[5.5.1.02,6.08,12]tridecan-9-one (CID 23256134) is (1S,2S,6R,7R,8R,11S,12S)-11-(hydroxymethyl)-4,4-dimethyl-3,5,10-trioxatetracyclo[5.5.1.02,6.08,12]tridecan-9-one.
What is the SMILES notation for (1S,2S,6R,7R,8R,11S,12S)-11-(hydroxymethyl)-4,4-dimethyl-3,5,10-trioxatetracyclo[5.5.1.02,6.08,12]tridecan-9-one?
The canonical SMILES for (1S,2S,6R,7R,8R,11S,12S)-11-(hydroxymethyl)-4,4-dimethyl-3,5,10-trioxatetracyclo[5.5.1.02,6.08,12]tridecan-9-one is CC1(C)O[C@@H]2[C@@H]3C[C@H]([C@@H]2O1)[C@H]1[C@@H]3C(=O)O[C@@H]1CO.
What is the InChIKey of (1S,2S,6R,7R,8R,11S,12S)-11-(hydroxymethyl)-4,4-dimethyl-3,5,10-trioxatetracyclo[5.5.1.02,6.08,12]tridecan-9-one?
The InChIKey is PQFOMTSJFDRMDY-YGWHWJNPSA-N. The full InChI is InChI=1S/C13H18O5/c1-13(2)17-10-5-3-6(11(10)18-13)9-8(5)7(4-14)16-12(9)15/h5-11,14H,3-4H2,1-2H3/t5-,6+,7+,8+,9+,10-,11+/m0/s1.
What are the key properties of (1S,2S,6R,7R,8R,11S,12S)-11-(hydroxymethyl)-4,4-dimethyl-3,5,10-trioxatetracyclo[5.5.1.02,6.08,12]tridecan-9-one?
(1S,2S,6R,7R,8R,11S,12S)-11-(hydroxymethyl)-4,4-dimethyl-3,5,10-trioxatetracyclo[5.5.1.02,6.08,12]tridecan-9-one has a molecular weight of 254.28 g/mol, XLogP of 0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R,8R,11S,12S)-11-(hydroxymethyl)-4,4-dimethyl-3,5,10-trioxatetracyclo[5.5.1.02,6.08,12]tridecan-9-one is sourced from PubChem (CID 23256134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).