[2-bromo-8-[(3S,4S,9R)-4,8-dihydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-7-oxooct-1-en-4-yl] benzoate

C27H35BrO9 — CID 144841308

IUPAC[2-bromo-8-[(3S,4S,9R)-4,8-dihydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-7-oxooct-1-en-4-yl] benzoate
SMILESC=C(Br)CC(CCC(=O)CC1OC2C(O)[C@H]3OC(CCO)CCC3O[C@H]2[C@H]1O)OC(=O)c1ccccc1
InChIInChI=1S/C27H35BrO9/c1-15(28)13-19(35-27(33)16-5-3-2-4-6-16)8-7-17(30)14-21-22(31)25-26(37-21)23(32)24-20(36-25)10-9-18(34-24)11-12-29/h2-6,18-26,29,31-32H,1,7-14H2/t18?,19?,20?,21?,22-,23?,24-,25-,26?/m0/s1
InChIKeyGUCMNZWBHOHQLM-DHQZOHDYSA-N
MW583.47 g/mol
LogP2.44
Rot. Bonds11

About [2-bromo-8-[(3S,4S,9R)-4,8-dihydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-7-oxooct-1-en-4-yl] benzoate

[2-bromo-8-[(3S,4S,9R)-4,8-dihydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-7-oxooct-1-en-4-yl] benzoate (PubChem CID 144841308) has the molecular formula C27H35BrO9 and a molecular weight of 583.47 g/mol. Its IUPAC name is [2-bromo-8-[(3S,4S,9R)-4,8-dihydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-7-oxooct-1-en-4-yl] benzoate.

Molecular Properties

Compound Name[2-bromo-8-[(3S,4S,9R)-4,8-dihydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-7-oxooct-1-en-4-yl] benzoate
PubChem CID144841308
Molecular FormulaC27H35BrO9
Molecular Weight583.47 g/mol
Exact Mass582.15
IUPAC Name[2-bromo-8-[(3S,4S,9R)-4,8-dihydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-7-oxooct-1-en-4-yl] benzoate
SMILESC=C(Br)CC(CCC(=O)CC1OC2C(O)[C@H]3OC(CCO)CCC3O[C@H]2[C@H]1O)OC(=O)c1ccccc1
InChIInChI=1S/C27H35BrO9/c1-15(28)13-19(35-27(33)16-5-3-2-4-6-16)8-7-17(30)14-21-22(31)25-26(37-21)23(32)24-20(36-25)10-9-18(34-24)11-12-29/h2-6,18-26,29,31-32H,1,7-14H2/t18?,19?,20?,21?,22-,23?,24-,25-,26?/m0/s1
InChIKeyGUCMNZWBHOHQLM-DHQZOHDYSA-N
XLogP2.44
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.47
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [2-bromo-8-[(3S,4S,9R)-4,8-dihydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-7-oxooct-1-en-4-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-8-[(3S,4S,9R)-4,8-dihydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-7-oxooct-1-en-4-yl] benzoate?
The IUPAC name of [2-bromo-8-[(3S,4S,9R)-4,8-dihydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-7-oxooct-1-en-4-yl] benzoate (CID 144841308) is [2-bromo-8-[(3S,4S,9R)-4,8-dihydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-7-oxooct-1-en-4-yl] benzoate.
What is the SMILES notation for [2-bromo-8-[(3S,4S,9R)-4,8-dihydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-7-oxooct-1-en-4-yl] benzoate?
The canonical SMILES for [2-bromo-8-[(3S,4S,9R)-4,8-dihydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-7-oxooct-1-en-4-yl] benzoate is C=C(Br)CC(CCC(=O)CC1OC2C(O)[C@H]3OC(CCO)CCC3O[C@H]2[C@H]1O)OC(=O)c1ccccc1.
What is the InChIKey of [2-bromo-8-[(3S,4S,9R)-4,8-dihydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-7-oxooct-1-en-4-yl] benzoate?
The InChIKey is GUCMNZWBHOHQLM-DHQZOHDYSA-N. The full InChI is InChI=1S/C27H35BrO9/c1-15(28)13-19(35-27(33)16-5-3-2-4-6-16)8-7-17(30)14-21-22(31)25-26(37-21)23(32)24-20(36-25)10-9-18(34-24)11-12-29/h2-6,18-26,29,31-32H,1,7-14H2/t18?,19?,20?,21?,22-,23?,24-,25-,26?/m0/s1.
What are the key properties of [2-bromo-8-[(3S,4S,9R)-4,8-dihydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-7-oxooct-1-en-4-yl] benzoate?
[2-bromo-8-[(3S,4S,9R)-4,8-dihydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-7-oxooct-1-en-4-yl] benzoate has a molecular weight of 583.47 g/mol, XLogP of 2.44, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-8-[(3S,4S,9R)-4,8-dihydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-7-oxooct-1-en-4-yl] benzoate is sourced from PubChem (CID 144841308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).