(1S,2R,4R,10S,12S,14S)-12-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione

C16H18O6 — CID 44613660

IUPAC(1S,2R,4R,10S,12S,14S)-12-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione
SMILESC[C@@]12C[C@@H](O)C[C@]3(C)C4=CC(=O)OC[C@]45O[C@@H]5C(OC1=O)C23
InChIInChI=1S/C16H18O6/c1-14-4-7(17)5-15(2)11(14)10(21-13(15)19)12-16(22-12)6-20-9(18)3-8(14)16/h3,7,10-12,17H,4-6H2,1-2H3/t7-,10?,11?,12+,14+,15-,16-/m0/s1
InChIKeyJOSOPKAOCNWFFZ-XMOOWKCDSA-N
MW306.31 g/mol
LogP0.33
Rot. Bonds

About (1S,2R,4R,10S,12S,14S)-12-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione

(1S,2R,4R,10S,12S,14S)-12-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione (PubChem CID 44613660) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is (1S,2R,4R,10S,12S,14S)-12-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione.

Molecular Properties

Compound Name(1S,2R,4R,10S,12S,14S)-12-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione
PubChem CID44613660
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name(1S,2R,4R,10S,12S,14S)-12-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione
SMILESC[C@@]12C[C@@H](O)C[C@]3(C)C4=CC(=O)OC[C@]45O[C@@H]5C(OC1=O)C23
InChIInChI=1S/C16H18O6/c1-14-4-7(17)5-15(2)11(14)10(21-13(15)19)12-16(22-12)6-20-9(18)3-8(14)16/h3,7,10-12,17H,4-6H2,1-2H3/t7-,10?,11?,12+,14+,15-,16-/m0/s1
InChIKeyJOSOPKAOCNWFFZ-XMOOWKCDSA-N
XLogP0.33
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,4R,10S,12S,14S)-12-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,10S,12S,14S)-12-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione?
The IUPAC name of (1S,2R,4R,10S,12S,14S)-12-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione (CID 44613660) is (1S,2R,4R,10S,12S,14S)-12-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione.
What is the SMILES notation for (1S,2R,4R,10S,12S,14S)-12-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione?
The canonical SMILES for (1S,2R,4R,10S,12S,14S)-12-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione is C[C@@]12C[C@@H](O)C[C@]3(C)C4=CC(=O)OC[C@]45O[C@@H]5C(OC1=O)C23.
What is the InChIKey of (1S,2R,4R,10S,12S,14S)-12-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione?
The InChIKey is JOSOPKAOCNWFFZ-XMOOWKCDSA-N. The full InChI is InChI=1S/C16H18O6/c1-14-4-7(17)5-15(2)11(14)10(21-13(15)19)12-16(22-12)6-20-9(18)3-8(14)16/h3,7,10-12,17H,4-6H2,1-2H3/t7-,10?,11?,12+,14+,15-,16-/m0/s1.
What are the key properties of (1S,2R,4R,10S,12S,14S)-12-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione?
(1S,2R,4R,10S,12S,14S)-12-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione has a molecular weight of 306.31 g/mol, XLogP of 0.33, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,10S,12S,14S)-12-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione is sourced from PubChem (CID 44613660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).