3-bromopropyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate

C25H25BrO8 — CID 45484270

IUPAC3-bromopropyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate
SMILESCOc1cc([C@@H]2c3cc4c(cc3C=C(C=O)[C@H]2C(=O)OCCCBr)OCO4)cc(OC)c1OC
InChIInChI=1S/C25H25BrO8/c1-29-20-9-15(10-21(30-2)24(20)31-3)22-17-11-19-18(33-13-34-19)8-14(17)7-16(12-27)23(22)25(28)32-6-4-5-26/h7-12,22-23H,4-6,13H2,1-3H3/t22-,23-/m1/s1
InChIKeySPAWKYXSGSQPQZ-DHIUTWEWSA-N
MW533.37 g/mol
LogP4.11
Rot. Bonds9

About 3-bromopropyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate

3-bromopropyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate (PubChem CID 45484270) has the molecular formula C25H25BrO8 and a molecular weight of 533.37 g/mol. Its IUPAC name is 3-bromopropyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate.

Molecular Properties

Compound Name3-bromopropyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate
PubChem CID45484270
Molecular FormulaC25H25BrO8
Molecular Weight533.37 g/mol
Exact Mass532.07
IUPAC Name3-bromopropyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate
SMILESCOc1cc([C@@H]2c3cc4c(cc3C=C(C=O)[C@H]2C(=O)OCCCBr)OCO4)cc(OC)c1OC
InChIInChI=1S/C25H25BrO8/c1-29-20-9-15(10-21(30-2)24(20)31-3)22-17-11-19-18(33-13-34-19)8-14(17)7-16(12-27)23(22)25(28)32-6-4-5-26/h7-12,22-23H,4-6,13H2,1-3H3/t22-,23-/m1/s1
InChIKeySPAWKYXSGSQPQZ-DHIUTWEWSA-N
XLogP4.11
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.37
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate
CID 10765558
methyl (7S,8R)-6-(2-hydroxyethyliminomethyl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate
CID 11397228
[4-[(6-chloropurin-9-yl)methyl]phenyl]methyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate
CID 71460204
[(7R,8R)-6-(propanoyloxymethyl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl propanoate
CID 100995057
tert-butyl (5R,6R,7R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
CID 102275318
(5R,6S,7R,8R)-6,7-bis(hydroxymethyl)-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-ol
CID 10549937
(5R,6S,7S,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid
CID 25022072
prop-2-enyl (5R,6S,7R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
CID 45484277
[(5R,6R,7S,8R)-6-(hydroxymethyl)-5-methoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methanol
CID 15819303
ethyl 7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
CID 85323413
(5R,7R,8R)-8-hydroxy-7-(methoxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carbaldehyde
CID 126603546
(7S,8S)-6-methylidene-5-oxo-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylic acid
CID 90662413

Frequently Asked Questions

What is the IUPAC name of 3-bromopropyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate?
The IUPAC name of 3-bromopropyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate (CID 45484270) is 3-bromopropyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate.
What is the SMILES notation for 3-bromopropyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate?
The canonical SMILES for 3-bromopropyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate is COc1cc([C@@H]2c3cc4c(cc3C=C(C=O)[C@H]2C(=O)OCCCBr)OCO4)cc(OC)c1OC.
What is the InChIKey of 3-bromopropyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate?
The InChIKey is SPAWKYXSGSQPQZ-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H25BrO8/c1-29-20-9-15(10-21(30-2)24(20)31-3)22-17-11-19-18(33-13-34-19)8-14(17)7-16(12-27)23(22)25(28)32-6-4-5-26/h7-12,22-23H,4-6,13H2,1-3H3/t22-,23-/m1/s1.
What are the key properties of 3-bromopropyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate?
3-bromopropyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate has a molecular weight of 533.37 g/mol, XLogP of 4.11, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate is sourced from PubChem (CID 45484270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).