(1S,4S,7R,8R,10S,11R,12R)-8-hydroxy-1,10-dimethyl-2,9,13-trioxatetracyclo[8.2.1.04,12.07,11]tridecan-3-one

C12H16O5 — CID 138978279

IUPAC(1S,4S,7R,8R,10S,11R,12R)-8-hydroxy-1,10-dimethyl-2,9,13-trioxatetracyclo[8.2.1.04,12.07,11]tridecan-3-one
SMILESC[C@]12O[C@@H](O)[C@@H]3CC[C@@H]4C(=O)O[C@](C)(O1)[C@@H]4[C@@H]32
InChIInChI=1S/C12H16O5/c1-11-7-5(9(13)15-11)3-4-6-8(7)12(2,17-11)16-10(6)14/h5-9,13H,3-4H2,1-2H3/t5-,6+,7-,8+,9-,11+,12-/m1/s1
InChIKeyBSMHPZVPURALDC-PXGUIMCESA-N
MW240.25 g/mol
LogP0.61
Rot. Bonds

About (1S,4S,7R,8R,10S,11R,12R)-8-hydroxy-1,10-dimethyl-2,9,13-trioxatetracyclo[8.2.1.04,12.07,11]tridecan-3-one

(1S,4S,7R,8R,10S,11R,12R)-8-hydroxy-1,10-dimethyl-2,9,13-trioxatetracyclo[8.2.1.04,12.07,11]tridecan-3-one (PubChem CID 138978279) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is (1S,4S,7R,8R,10S,11R,12R)-8-hydroxy-1,10-dimethyl-2,9,13-trioxatetracyclo[8.2.1.04,12.07,11]tridecan-3-one.

Molecular Properties

Compound Name(1S,4S,7R,8R,10S,11R,12R)-8-hydroxy-1,10-dimethyl-2,9,13-trioxatetracyclo[8.2.1.04,12.07,11]tridecan-3-one
PubChem CID138978279
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name(1S,4S,7R,8R,10S,11R,12R)-8-hydroxy-1,10-dimethyl-2,9,13-trioxatetracyclo[8.2.1.04,12.07,11]tridecan-3-one
SMILESC[C@]12O[C@@H](O)[C@@H]3CC[C@@H]4C(=O)O[C@](C)(O1)[C@@H]4[C@@H]32
InChIInChI=1S/C12H16O5/c1-11-7-5(9(13)15-11)3-4-6-8(7)12(2,17-11)16-10(6)14/h5-9,13H,3-4H2,1-2H3/t5-,6+,7-,8+,9-,11+,12-/m1/s1
InChIKeyBSMHPZVPURALDC-PXGUIMCESA-N
XLogP0.61
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,4S,7R,8R,10S,11R,12R)-8-hydroxy-1,10-dimethyl-2,9,13-trioxatetracyclo[8.2.1.04,12.07,11]tridecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,7R,8R,10S,11R,12R)-8-hydroxy-1,10-dimethyl-2,9,13-trioxatetracyclo[8.2.1.04,12.07,11]tridecan-3-one?
The IUPAC name of (1S,4S,7R,8R,10S,11R,12R)-8-hydroxy-1,10-dimethyl-2,9,13-trioxatetracyclo[8.2.1.04,12.07,11]tridecan-3-one (CID 138978279) is (1S,4S,7R,8R,10S,11R,12R)-8-hydroxy-1,10-dimethyl-2,9,13-trioxatetracyclo[8.2.1.04,12.07,11]tridecan-3-one.
What is the SMILES notation for (1S,4S,7R,8R,10S,11R,12R)-8-hydroxy-1,10-dimethyl-2,9,13-trioxatetracyclo[8.2.1.04,12.07,11]tridecan-3-one?
The canonical SMILES for (1S,4S,7R,8R,10S,11R,12R)-8-hydroxy-1,10-dimethyl-2,9,13-trioxatetracyclo[8.2.1.04,12.07,11]tridecan-3-one is C[C@]12O[C@@H](O)[C@@H]3CC[C@@H]4C(=O)O[C@](C)(O1)[C@@H]4[C@@H]32.
What is the InChIKey of (1S,4S,7R,8R,10S,11R,12R)-8-hydroxy-1,10-dimethyl-2,9,13-trioxatetracyclo[8.2.1.04,12.07,11]tridecan-3-one?
The InChIKey is BSMHPZVPURALDC-PXGUIMCESA-N. The full InChI is InChI=1S/C12H16O5/c1-11-7-5(9(13)15-11)3-4-6-8(7)12(2,17-11)16-10(6)14/h5-9,13H,3-4H2,1-2H3/t5-,6+,7-,8+,9-,11+,12-/m1/s1.
What are the key properties of (1S,4S,7R,8R,10S,11R,12R)-8-hydroxy-1,10-dimethyl-2,9,13-trioxatetracyclo[8.2.1.04,12.07,11]tridecan-3-one?
(1S,4S,7R,8R,10S,11R,12R)-8-hydroxy-1,10-dimethyl-2,9,13-trioxatetracyclo[8.2.1.04,12.07,11]tridecan-3-one has a molecular weight of 240.25 g/mol, XLogP of 0.61, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7R,8R,10S,11R,12R)-8-hydroxy-1,10-dimethyl-2,9,13-trioxatetracyclo[8.2.1.04,12.07,11]tridecan-3-one is sourced from PubChem (CID 138978279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).