[(1S,1'R,2'R,5R,6S,9R)-2'-(hydroxymethyl)-2'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohexane]-1'-yl]methyl 4-bromobenzoate

C27H31BrO6 — CID 10256481

IUPAC[(1S,1'R,2'R,5R,6S,9R)-2'-(hydroxymethyl)-2'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohexane]-1'-yl]methyl 4-bromobenzoate
SMILESC=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]1(CCC[C@@](C)(CO)[C@H]1COC(=O)c1ccc(Br)cc1)COC3=O
InChIInChI=1S/C27H31BrO6/c1-16-18-6-9-20-26(15-34-24(32)27(20,12-18)22(16)30)11-3-10-25(2,14-29)21(26)13-33-23(31)17-4-7-19(28)8-5-17/h4-5,7-8,18,20-21,29H,1,3,6,9-15H2,2H3/t18-,20+,21-,25+,26-,27+/m1/s1
InChIKeyMRRDGEQXVPKXJC-VYUMPESGSA-N
MW531.44 g/mol
LogP4.49
Rot. Bonds4

About [(1S,1'R,2'R,5R,6S,9R)-2'-(hydroxymethyl)-2'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohexane]-1'-yl]methyl 4-bromobenzoate

[(1S,1'R,2'R,5R,6S,9R)-2'-(hydroxymethyl)-2'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohexane]-1'-yl]methyl 4-bromobenzoate (PubChem CID 10256481) has the molecular formula C27H31BrO6 and a molecular weight of 531.44 g/mol. Its IUPAC name is [(1S,1'R,2'R,5R,6S,9R)-2'-(hydroxymethyl)-2'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohexane]-1'-yl]methyl 4-bromobenzoate.

Molecular Properties

Compound Name[(1S,1'R,2'R,5R,6S,9R)-2'-(hydroxymethyl)-2'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohexane]-1'-yl]methyl 4-bromobenzoate
PubChem CID10256481
Molecular FormulaC27H31BrO6
Molecular Weight531.44 g/mol
Exact Mass530.13
IUPAC Name[(1S,1'R,2'R,5R,6S,9R)-2'-(hydroxymethyl)-2'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohexane]-1'-yl]methyl 4-bromobenzoate
SMILESC=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]1(CCC[C@@](C)(CO)[C@H]1COC(=O)c1ccc(Br)cc1)COC3=O
InChIInChI=1S/C27H31BrO6/c1-16-18-6-9-20-26(15-34-24(32)27(20,12-18)22(16)30)11-3-10-25(2,14-29)21(26)13-33-23(31)17-4-7-19(28)8-5-17/h4-5,7-8,18,20-21,29H,1,3,6,9-15H2,2H3/t18-,20+,21-,25+,26-,27+/m1/s1
InChIKeyMRRDGEQXVPKXJC-VYUMPESGSA-N
XLogP4.49
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.44
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,1'R,2'R,5R,6S,9R)-2'-(hydroxymethyl)-2'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohexane]-1'-yl]methyl 4-bromobenzoate with MolForge

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Related Compounds

[(1S,1'S,2'S,5R,6S,6'S,9R)-2'-formyl-6'-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl] acetate
CID 153274259
(1S,1'R,5R,6S,6'S,7R,9S)-7-hydroxy-6'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-carbaldehyde
CID 153274314
[(1R,1'R,2'R,4'S,5S,6R,7R,9R)-4'-acetyloxy-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate
CID 163012346
(1S,4S,5S,9R,10S,13S)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 162669931
[(1R,5R,9S,12S)-5-(hydroxymethyl)-5-methyl-13-methylidene-2,14-dioxo-9-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl morpholine-4-carboxylate
CID 121448217
(1S,4S,8R,9R,11S,13S,16S)-9-hydroxy-11-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
CID 127030578
(1S,4S,8R,9R,11R,12R,13S,16R)-9-hydroxy-11-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
CID 11199733
[(2R,3R,4S)-3-(4-bromobenzoyl)oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl 4-bromobenzoate
CID 145100191
11-hydroxy-9-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
CID 72786546
2-[(1R,2R,5R,6R,8S,11R,12R)-12-methyl-6-[(4-nitrobenzoyl)oxymethyl]-14-azapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-14-yl]ethyl 4-nitrobenzoate
CID 102593747
[(5S,9R)-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 71578155
[(4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 4-methoxybenzoate
CID 72544261

Frequently Asked Questions

What is the IUPAC name of [(1S,1'R,2'R,5R,6S,9R)-2'-(hydroxymethyl)-2'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohexane]-1'-yl]methyl 4-bromobenzoate?
The IUPAC name of [(1S,1'R,2'R,5R,6S,9R)-2'-(hydroxymethyl)-2'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohexane]-1'-yl]methyl 4-bromobenzoate (CID 10256481) is [(1S,1'R,2'R,5R,6S,9R)-2'-(hydroxymethyl)-2'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohexane]-1'-yl]methyl 4-bromobenzoate.
What is the SMILES notation for [(1S,1'R,2'R,5R,6S,9R)-2'-(hydroxymethyl)-2'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohexane]-1'-yl]methyl 4-bromobenzoate?
The canonical SMILES for [(1S,1'R,2'R,5R,6S,9R)-2'-(hydroxymethyl)-2'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohexane]-1'-yl]methyl 4-bromobenzoate is C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]1(CCC[C@@](C)(CO)[C@H]1COC(=O)c1ccc(Br)cc1)COC3=O.
What is the InChIKey of [(1S,1'R,2'R,5R,6S,9R)-2'-(hydroxymethyl)-2'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohexane]-1'-yl]methyl 4-bromobenzoate?
The InChIKey is MRRDGEQXVPKXJC-VYUMPESGSA-N. The full InChI is InChI=1S/C27H31BrO6/c1-16-18-6-9-20-26(15-34-24(32)27(20,12-18)22(16)30)11-3-10-25(2,14-29)21(26)13-33-23(31)17-4-7-19(28)8-5-17/h4-5,7-8,18,20-21,29H,1,3,6,9-15H2,2H3/t18-,20+,21-,25+,26-,27+/m1/s1.
What are the key properties of [(1S,1'R,2'R,5R,6S,9R)-2'-(hydroxymethyl)-2'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohexane]-1'-yl]methyl 4-bromobenzoate?
[(1S,1'R,2'R,5R,6S,9R)-2'-(hydroxymethyl)-2'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohexane]-1'-yl]methyl 4-bromobenzoate has a molecular weight of 531.44 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,1'R,2'R,5R,6S,9R)-2'-(hydroxymethyl)-2'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohexane]-1'-yl]methyl 4-bromobenzoate is sourced from PubChem (CID 10256481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).