(1R,2E,8S,10R,11S)-8-hydroxy-6-(hydroxymethyl)-11-methoxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-5-one

C16H22O6 — CID 70696889

IUPAC(1R,2E,8S,10R,11S)-8-hydroxy-6-(hydroxymethyl)-11-methoxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-5-one
SMILESCO[C@]12CC[C@](C)(/C=C3/OC(=O)C(CO)=C3[C@@H](O)C[C@H]1C)O2
InChIInChI=1S/C16H22O6/c1-9-6-11(18)13-10(8-17)14(19)21-12(13)7-15(2)4-5-16(9,20-3)22-15/h7,9,11,17-18H,4-6,8H2,1-3H3/b12-7+/t9-,11+,15-,16+/m1/s1
InChIKeyVDFYFLJYQRIOKN-LQTQNCDASA-N
MW310.35 g/mol
LogP1.03
Rot. Bonds2

About (1R,2E,8S,10R,11S)-8-hydroxy-6-(hydroxymethyl)-11-methoxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-5-one

(1R,2E,8S,10R,11S)-8-hydroxy-6-(hydroxymethyl)-11-methoxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-5-one (PubChem CID 70696889) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is (1R,2E,8S,10R,11S)-8-hydroxy-6-(hydroxymethyl)-11-methoxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-5-one.

Molecular Properties

Compound Name(1R,2E,8S,10R,11S)-8-hydroxy-6-(hydroxymethyl)-11-methoxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-5-one
PubChem CID70696889
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name(1R,2E,8S,10R,11S)-8-hydroxy-6-(hydroxymethyl)-11-methoxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-5-one
SMILESCO[C@]12CC[C@](C)(/C=C3/OC(=O)C(CO)=C3[C@@H](O)C[C@H]1C)O2
InChIInChI=1S/C16H22O6/c1-9-6-11(18)13-10(8-17)14(19)21-12(13)7-15(2)4-5-16(9,20-3)22-15/h7,9,11,17-18H,4-6,8H2,1-3H3/b12-7+/t9-,11+,15-,16+/m1/s1
InChIKeyVDFYFLJYQRIOKN-LQTQNCDASA-N
XLogP1.03
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,2E,8S,10R,11S)-8-hydroxy-6-(hydroxymethyl)-11-methoxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2E,8S,10R,11S)-8-hydroxy-6-(hydroxymethyl)-11-methoxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-5-one?
The IUPAC name of (1R,2E,8S,10R,11S)-8-hydroxy-6-(hydroxymethyl)-11-methoxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-5-one (CID 70696889) is (1R,2E,8S,10R,11S)-8-hydroxy-6-(hydroxymethyl)-11-methoxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-5-one.
What is the SMILES notation for (1R,2E,8S,10R,11S)-8-hydroxy-6-(hydroxymethyl)-11-methoxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-5-one?
The canonical SMILES for (1R,2E,8S,10R,11S)-8-hydroxy-6-(hydroxymethyl)-11-methoxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-5-one is CO[C@]12CC[C@](C)(/C=C3/OC(=O)C(CO)=C3[C@@H](O)C[C@H]1C)O2.
What is the InChIKey of (1R,2E,8S,10R,11S)-8-hydroxy-6-(hydroxymethyl)-11-methoxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-5-one?
The InChIKey is VDFYFLJYQRIOKN-LQTQNCDASA-N. The full InChI is InChI=1S/C16H22O6/c1-9-6-11(18)13-10(8-17)14(19)21-12(13)7-15(2)4-5-16(9,20-3)22-15/h7,9,11,17-18H,4-6,8H2,1-3H3/b12-7+/t9-,11+,15-,16+/m1/s1.
What are the key properties of (1R,2E,8S,10R,11S)-8-hydroxy-6-(hydroxymethyl)-11-methoxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-5-one?
(1R,2E,8S,10R,11S)-8-hydroxy-6-(hydroxymethyl)-11-methoxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-5-one has a molecular weight of 310.35 g/mol, XLogP of 1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,8S,10R,11S)-8-hydroxy-6-(hydroxymethyl)-11-methoxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-5-one is sourced from PubChem (CID 70696889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).