7-bromo-1-[4,8-dihydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-5-hydroxyoct-7-en-2-one

C20H31BrO8 — CID 123481437

IUPAC7-bromo-1-[4,8-dihydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-5-hydroxyoct-7-en-2-one
SMILESC=C(Br)CC(O)CCC(=O)CC1OC2C(O)C3OC(CCO)CCC3OC2C1O
InChIInChI=1S/C20H31BrO8/c1-10(21)8-11(23)2-3-12(24)9-15-16(25)19-20(29-15)17(26)18-14(28-19)5-4-13(27-18)6-7-22/h11,13-20,22-23,25-26H,1-9H2
InChIKeyAYRGRZFEIMDQLJ-UHFFFAOYSA-N
MW479.36 g/mol
LogP0.57
Rot. Bonds9

About 7-bromo-1-[4,8-dihydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-5-hydroxyoct-7-en-2-one

7-bromo-1-[4,8-dihydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-5-hydroxyoct-7-en-2-one (PubChem CID 123481437) has the molecular formula C20H31BrO8 and a molecular weight of 479.36 g/mol. Its IUPAC name is 7-bromo-1-[4,8-dihydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-5-hydroxyoct-7-en-2-one.

Molecular Properties

Compound Name7-bromo-1-[4,8-dihydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-5-hydroxyoct-7-en-2-one
PubChem CID123481437
Molecular FormulaC20H31BrO8
Molecular Weight479.36 g/mol
Exact Mass478.12
IUPAC Name7-bromo-1-[4,8-dihydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-5-hydroxyoct-7-en-2-one
SMILESC=C(Br)CC(O)CCC(=O)CC1OC2C(O)C3OC(CCO)CCC3OC2C1O
InChIInChI=1S/C20H31BrO8/c1-10(21)8-11(23)2-3-12(24)9-15-16(25)19-20(29-15)17(26)18-14(28-19)5-4-13(27-18)6-7-22/h11,13-20,22-23,25-26H,1-9H2
InChIKeyAYRGRZFEIMDQLJ-UHFFFAOYSA-N
XLogP0.57
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 7-bromo-1-[4,8-dihydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-5-hydroxyoct-7-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-[4,8-dihydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-5-hydroxyoct-7-en-2-one?
The IUPAC name of 7-bromo-1-[4,8-dihydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-5-hydroxyoct-7-en-2-one (CID 123481437) is 7-bromo-1-[4,8-dihydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-5-hydroxyoct-7-en-2-one.
What is the SMILES notation for 7-bromo-1-[4,8-dihydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-5-hydroxyoct-7-en-2-one?
The canonical SMILES for 7-bromo-1-[4,8-dihydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-5-hydroxyoct-7-en-2-one is C=C(Br)CC(O)CCC(=O)CC1OC2C(O)C3OC(CCO)CCC3OC2C1O.
What is the InChIKey of 7-bromo-1-[4,8-dihydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-5-hydroxyoct-7-en-2-one?
The InChIKey is AYRGRZFEIMDQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrO8/c1-10(21)8-11(23)2-3-12(24)9-15-16(25)19-20(29-15)17(26)18-14(28-19)5-4-13(27-18)6-7-22/h11,13-20,22-23,25-26H,1-9H2.
What are the key properties of 7-bromo-1-[4,8-dihydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-5-hydroxyoct-7-en-2-one?
7-bromo-1-[4,8-dihydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-5-hydroxyoct-7-en-2-one has a molecular weight of 479.36 g/mol, XLogP of 0.57, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-[4,8-dihydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-5-hydroxyoct-7-en-2-one is sourced from PubChem (CID 123481437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).