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

C31H45BrO5 — CID 122192432

IUPAC(1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-5-[(1S)-1-bromo-2-hex-5-ynoxy-2-methylpropyl]-4'-hydroxy-1',3,4'-trimethyl-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-carbaldehyde
SMILESC#CCCCCOC(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/C31H45BrO5/c1-7-8-9-10-15-36-28(3,4)27(32)24-16-20(2)31(37-24)14-13-29(5)17-22-26(23(34)18-30(22,6)35)21(19-33)11-12-25(29)31/h1,11,19-20,22,24-27,35H,8-10,12-18H2,2-6H3/b21-11-/t20-,22-,24+,25+,26+,27-,29+,30+,31-/m0/s1
InChIKeyPGITYIPZTFZBJK-QBMDWIOPSA-N
MW577.60 g/mol
LogP5.80
Rot. Bonds8

About (1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-5-[(1S)-1-bromo-2-hex-5-ynoxy-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-hex-5-ynoxy-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 122192432) has the molecular formula C31H45BrO5 and a molecular weight of 577.60 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-hex-5-ynoxy-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-hex-5-ynoxy-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 CID122192432
Molecular FormulaC31H45BrO5
Molecular Weight577.60 g/mol
Exact Mass576.25
IUPAC Name(1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-5-[(1S)-1-bromo-2-hex-5-ynoxy-2-methylpropyl]-4'-hydroxy-1',3,4'-trimethyl-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-carbaldehyde
SMILESC#CCCCCOC(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/C31H45BrO5/c1-7-8-9-10-15-36-28(3,4)27(32)24-16-20(2)31(37-24)14-13-29(5)17-22-26(23(34)18-30(22,6)35)21(19-33)11-12-25(29)31/h1,11,19-20,22,24-27,35H,8-10,12-18H2,2-6H3/b21-11-/t20-,22-,24+,25+,26+,27-,29+,30+,31-/m0/s1
InChIKeyPGITYIPZTFZBJK-QBMDWIOPSA-N
XLogP5.80
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.60
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-5-[(1S)-1-bromo-2-hex-5-ynoxy-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-hex-5-ynoxy-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-hex-5-ynoxy-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 122192432) is (1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-5-[(1S)-1-bromo-2-hex-5-ynoxy-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-hex-5-ynoxy-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-hex-5-ynoxy-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 C#CCCCCOC(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-hex-5-ynoxy-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 PGITYIPZTFZBJK-QBMDWIOPSA-N. The full InChI is InChI=1S/C31H45BrO5/c1-7-8-9-10-15-36-28(3,4)27(32)24-16-20(2)31(37-24)14-13-29(5)17-22-26(23(34)18-30(22,6)35)21(19-33)11-12-25(29)31/h1,11,19-20,22,24-27,35H,8-10,12-18H2,2-6H3/b21-11-/t20-,22-,24+,25+,26+,27-,29+,30+,31-/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-hex-5-ynoxy-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-hex-5-ynoxy-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 577.60 g/mol, XLogP of 5.80, 8 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-hex-5-ynoxy-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 122192432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).