methyl (3S,5S,6S)-5-(bromomethyl)-12,12-dimethoxy-6-methyl-13-oxo-14-oxatetracyclo[7.2.2.13,6.02,8]tetradec-2(8)-ene-10-carboxylate

C19H25BrO6 — CID 139249518

IUPACmethyl (3S,5S,6S)-5-(bromomethyl)-12,12-dimethoxy-6-methyl-13-oxo-14-oxatetracyclo[7.2.2.13,6.02,8]tetradec-2(8)-ene-10-carboxylate
SMILESCOC(=O)C1CC2C3=C(C[C@]4(C)O[C@H]3C[C@@H]4CBr)C1C(=O)C2(OC)OC
InChIInChI=1S/C19H25BrO6/c1-18-7-11-14-10(17(22)23-2)6-12(19(24-3,25-4)16(14)21)15(11)13(26-18)5-9(18)8-20/h9-10,12-14H,5-8H2,1-4H3/t9-,10?,12?,13+,14?,18+/m1/s1
InChIKeyUAYPUBYUXJIOKQ-HOKAZSHGSA-N
MW429.31 g/mol
LogP2.24
Rot. Bonds4

About methyl (3S,5S,6S)-5-(bromomethyl)-12,12-dimethoxy-6-methyl-13-oxo-14-oxatetracyclo[7.2.2.13,6.02,8]tetradec-2(8)-ene-10-carboxylate

methyl (3S,5S,6S)-5-(bromomethyl)-12,12-dimethoxy-6-methyl-13-oxo-14-oxatetracyclo[7.2.2.13,6.02,8]tetradec-2(8)-ene-10-carboxylate (PubChem CID 139249518) has the molecular formula C19H25BrO6 and a molecular weight of 429.31 g/mol. Its IUPAC name is methyl (3S,5S,6S)-5-(bromomethyl)-12,12-dimethoxy-6-methyl-13-oxo-14-oxatetracyclo[7.2.2.13,6.02,8]tetradec-2(8)-ene-10-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5S,6S)-5-(bromomethyl)-12,12-dimethoxy-6-methyl-13-oxo-14-oxatetracyclo[7.2.2.13,6.02,8]tetradec-2(8)-ene-10-carboxylate
PubChem CID139249518
Molecular FormulaC19H25BrO6
Molecular Weight429.31 g/mol
Exact Mass428.08
IUPAC Namemethyl (3S,5S,6S)-5-(bromomethyl)-12,12-dimethoxy-6-methyl-13-oxo-14-oxatetracyclo[7.2.2.13,6.02,8]tetradec-2(8)-ene-10-carboxylate
SMILESCOC(=O)C1CC2C3=C(C[C@]4(C)O[C@H]3C[C@@H]4CBr)C1C(=O)C2(OC)OC
InChIInChI=1S/C19H25BrO6/c1-18-7-11-14-10(17(22)23-2)6-12(19(24-3,25-4)16(14)21)15(11)13(26-18)5-9(18)8-20/h9-10,12-14H,5-8H2,1-4H3/t9-,10?,12?,13+,14?,18+/m1/s1
InChIKeyUAYPUBYUXJIOKQ-HOKAZSHGSA-N
XLogP2.24
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (3S,5S,6S)-5-(bromomethyl)-12,12-dimethoxy-6-methyl-13-oxo-14-oxatetracyclo[7.2.2.13,6.02,8]tetradec-2(8)-ene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,5S,6S)-5-(bromomethyl)-12,12-dimethoxy-6-methyl-13-oxo-14-oxatetracyclo[7.2.2.13,6.02,8]tetradec-2(8)-ene-10-carboxylate?
The IUPAC name of methyl (3S,5S,6S)-5-(bromomethyl)-12,12-dimethoxy-6-methyl-13-oxo-14-oxatetracyclo[7.2.2.13,6.02,8]tetradec-2(8)-ene-10-carboxylate (CID 139249518) is methyl (3S,5S,6S)-5-(bromomethyl)-12,12-dimethoxy-6-methyl-13-oxo-14-oxatetracyclo[7.2.2.13,6.02,8]tetradec-2(8)-ene-10-carboxylate.
What is the SMILES notation for methyl (3S,5S,6S)-5-(bromomethyl)-12,12-dimethoxy-6-methyl-13-oxo-14-oxatetracyclo[7.2.2.13,6.02,8]tetradec-2(8)-ene-10-carboxylate?
The canonical SMILES for methyl (3S,5S,6S)-5-(bromomethyl)-12,12-dimethoxy-6-methyl-13-oxo-14-oxatetracyclo[7.2.2.13,6.02,8]tetradec-2(8)-ene-10-carboxylate is COC(=O)C1CC2C3=C(C[C@]4(C)O[C@H]3C[C@@H]4CBr)C1C(=O)C2(OC)OC.
What is the InChIKey of methyl (3S,5S,6S)-5-(bromomethyl)-12,12-dimethoxy-6-methyl-13-oxo-14-oxatetracyclo[7.2.2.13,6.02,8]tetradec-2(8)-ene-10-carboxylate?
The InChIKey is UAYPUBYUXJIOKQ-HOKAZSHGSA-N. The full InChI is InChI=1S/C19H25BrO6/c1-18-7-11-14-10(17(22)23-2)6-12(19(24-3,25-4)16(14)21)15(11)13(26-18)5-9(18)8-20/h9-10,12-14H,5-8H2,1-4H3/t9-,10?,12?,13+,14?,18+/m1/s1.
What are the key properties of methyl (3S,5S,6S)-5-(bromomethyl)-12,12-dimethoxy-6-methyl-13-oxo-14-oxatetracyclo[7.2.2.13,6.02,8]tetradec-2(8)-ene-10-carboxylate?
methyl (3S,5S,6S)-5-(bromomethyl)-12,12-dimethoxy-6-methyl-13-oxo-14-oxatetracyclo[7.2.2.13,6.02,8]tetradec-2(8)-ene-10-carboxylate has a molecular weight of 429.31 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5S,6S)-5-(bromomethyl)-12,12-dimethoxy-6-methyl-13-oxo-14-oxatetracyclo[7.2.2.13,6.02,8]tetradec-2(8)-ene-10-carboxylate is sourced from PubChem (CID 139249518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).