methyl 4-[(3S,5R)-12-bromo-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate

C16H17BrO4 — CID 18601237

IUPACmethyl 4-[(3S,5R)-12-bromo-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate
SMILESCOC(=O)CCCc1cc(Br)cc2c1OC1C[C@H]3O[C@H]3C21
InChIInChI=1S/C16H17BrO4/c1-19-13(18)4-2-3-8-5-9(17)6-10-14-11(20-15(8)10)7-12-16(14)21-12/h5-6,11-12,14,16H,2-4,7H2,1H3/t11?,12-,14?,16-/m1/s1
InChIKeyVEGWAOLGBOWQKD-XHKQLBEBSA-N
MW353.21 g/mol
LogP2.96
Rot. Bonds4

About methyl 4-[(3S,5R)-12-bromo-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate

methyl 4-[(3S,5R)-12-bromo-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate (PubChem CID 18601237) has the molecular formula C16H17BrO4 and a molecular weight of 353.21 g/mol. Its IUPAC name is methyl 4-[(3S,5R)-12-bromo-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3S,5R)-12-bromo-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate
PubChem CID18601237
Molecular FormulaC16H17BrO4
Molecular Weight353.21 g/mol
Exact Mass352.03
IUPAC Namemethyl 4-[(3S,5R)-12-bromo-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate
SMILESCOC(=O)CCCc1cc(Br)cc2c1OC1C[C@H]3O[C@H]3C21
InChIInChI=1S/C16H17BrO4/c1-19-13(18)4-2-3-8-5-9(17)6-10-14-11(20-15(8)10)7-12-16(14)21-12/h5-6,11-12,14,16H,2-4,7H2,1H3/t11?,12-,14?,16-/m1/s1
InChIKeyVEGWAOLGBOWQKD-XHKQLBEBSA-N
XLogP2.96
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(3S,5R)-12-bromo-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S,5R)-12-bromo-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate?
The IUPAC name of methyl 4-[(3S,5R)-12-bromo-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate (CID 18601237) is methyl 4-[(3S,5R)-12-bromo-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate.
What is the SMILES notation for methyl 4-[(3S,5R)-12-bromo-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate?
The canonical SMILES for methyl 4-[(3S,5R)-12-bromo-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate is COC(=O)CCCc1cc(Br)cc2c1OC1C[C@H]3O[C@H]3C21.
What is the InChIKey of methyl 4-[(3S,5R)-12-bromo-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate?
The InChIKey is VEGWAOLGBOWQKD-XHKQLBEBSA-N. The full InChI is InChI=1S/C16H17BrO4/c1-19-13(18)4-2-3-8-5-9(17)6-10-14-11(20-15(8)10)7-12-16(14)21-12/h5-6,11-12,14,16H,2-4,7H2,1H3/t11?,12-,14?,16-/m1/s1.
What are the key properties of methyl 4-[(3S,5R)-12-bromo-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate?
methyl 4-[(3S,5R)-12-bromo-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate has a molecular weight of 353.21 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S,5R)-12-bromo-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate is sourced from PubChem (CID 18601237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).