(1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-5-[(1S)-1-bromo-2-ethoxy-2-methylpropyl]-4'-hydroxy-1',3,4'-trimethyl-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-carbaldehyde

C27H41BrO5 — CID 122192431

IUPAC(1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-5-[(1S)-1-bromo-2-ethoxy-2-methylpropyl]-4'-hydroxy-1',3,4'-trimethyl-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-carbaldehyde
SMILESCCOC(C)(C)[C@@H](Br)[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@H]4[C@H](C(=O)C[C@@]4(C)O)/C(C=O)=C\C[C@H]32)O1
InChIInChI=1S/C27H41BrO5/c1-7-32-24(3,4)23(28)20-12-16(2)27(33-20)11-10-25(5)13-18-22(19(30)14-26(18,6)31)17(15-29)8-9-21(25)27/h8,15-16,18,20-23,31H,7,9-14H2,1-6H3/b17-8-/t16-,18-,20+,21+,22+,23-,25+,26+,27-/m0/s1
InChIKeyJKIAYRLIGBUXCM-OGIBLFKWSA-N
MW525.52 g/mol
LogP5.02
Rot. Bonds5

About (1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-5-[(1S)-1-bromo-2-ethoxy-2-methylpropyl]-4'-hydroxy-1',3,4'-trimethyl-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-carbaldehyde

(1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-5-[(1S)-1-bromo-2-ethoxy-2-methylpropyl]-4'-hydroxy-1',3,4'-trimethyl-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-carbaldehyde (PubChem CID 122192431) has the molecular formula C27H41BrO5 and a molecular weight of 525.52 g/mol. Its IUPAC name is (1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-5-[(1S)-1-bromo-2-ethoxy-2-methylpropyl]-4'-hydroxy-1',3,4'-trimethyl-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-carbaldehyde.

Molecular Properties

Compound Name(1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-5-[(1S)-1-bromo-2-ethoxy-2-methylpropyl]-4'-hydroxy-1',3,4'-trimethyl-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-carbaldehyde
PubChem CID122192431
Molecular FormulaC27H41BrO5
Molecular Weight525.52 g/mol
Exact Mass524.21
IUPAC Name(1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-5-[(1S)-1-bromo-2-ethoxy-2-methylpropyl]-4'-hydroxy-1',3,4'-trimethyl-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-carbaldehyde
SMILESCCOC(C)(C)[C@@H](Br)[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@H]4[C@H](C(=O)C[C@@]4(C)O)/C(C=O)=C\C[C@H]32)O1
InChIInChI=1S/C27H41BrO5/c1-7-32-24(3,4)23(28)20-12-16(2)27(33-20)11-10-25(5)13-18-22(19(30)14-26(18,6)31)17(15-29)8-9-21(25)27/h8,15-16,18,20-23,31H,7,9-14H2,1-6H3/b17-8-/t16-,18-,20+,21+,22+,23-,25+,26+,27-/m0/s1
InChIKeyJKIAYRLIGBUXCM-OGIBLFKWSA-N
XLogP5.02
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.52
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-5-[(1S)-1-bromo-2-ethoxy-2-methylpropyl]-4'-hydroxy-1',3,4'-trimethyl-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-5-[(1S)-1-bromo-2-ethoxy-2-methylpropyl]-4'-hydroxy-1',3,4'-trimethyl-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-carbaldehyde?
The IUPAC name of (1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-5-[(1S)-1-bromo-2-ethoxy-2-methylpropyl]-4'-hydroxy-1',3,4'-trimethyl-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-carbaldehyde (CID 122192431) is (1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-5-[(1S)-1-bromo-2-ethoxy-2-methylpropyl]-4'-hydroxy-1',3,4'-trimethyl-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-carbaldehyde.
What is the SMILES notation for (1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-5-[(1S)-1-bromo-2-ethoxy-2-methylpropyl]-4'-hydroxy-1',3,4'-trimethyl-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-carbaldehyde?
The canonical SMILES for (1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-5-[(1S)-1-bromo-2-ethoxy-2-methylpropyl]-4'-hydroxy-1',3,4'-trimethyl-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-carbaldehyde is CCOC(C)(C)[C@@H](Br)[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@H]4[C@H](C(=O)C[C@@]4(C)O)/C(C=O)=C\C[C@H]32)O1.
What is the InChIKey of (1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-5-[(1S)-1-bromo-2-ethoxy-2-methylpropyl]-4'-hydroxy-1',3,4'-trimethyl-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-carbaldehyde?
The InChIKey is JKIAYRLIGBUXCM-OGIBLFKWSA-N. The full InChI is InChI=1S/C27H41BrO5/c1-7-32-24(3,4)23(28)20-12-16(2)27(33-20)11-10-25(5)13-18-22(19(30)14-26(18,6)31)17(15-29)8-9-21(25)27/h8,15-16,18,20-23,31H,7,9-14H2,1-6H3/b17-8-/t16-,18-,20+,21+,22+,23-,25+,26+,27-/m0/s1.
What are the key properties of (1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-5-[(1S)-1-bromo-2-ethoxy-2-methylpropyl]-4'-hydroxy-1',3,4'-trimethyl-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-carbaldehyde?
(1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-5-[(1S)-1-bromo-2-ethoxy-2-methylpropyl]-4'-hydroxy-1',3,4'-trimethyl-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-carbaldehyde has a molecular weight of 525.52 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-5-[(1S)-1-bromo-2-ethoxy-2-methylpropyl]-4'-hydroxy-1',3,4'-trimethyl-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-carbaldehyde is sourced from PubChem (CID 122192431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).