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

C28H39BrO5 — CID 122192433

IUPAC(1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-5-[(1S)-1-bromo-2-methyl-2-prop-2-ynoxypropyl]-4'-hydroxy-1',3,4'-trimethyl-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-carbaldehyde
SMILESC#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
InChIInChI=1S/C28H39BrO5/c1-7-12-33-25(3,4)24(29)21-13-17(2)28(34-21)11-10-26(5)14-19-23(20(31)15-27(19,6)32)18(16-30)8-9-22(26)28/h1,8,16-17,19,21-24,32H,9-15H2,2-6H3/b18-8-/t17-,19-,21+,22+,23+,24-,26+,27+,28-/m0/s1
InChIKeySSNNPSMBFUTELJ-DNHUTEAISA-N
MW535.52 g/mol
LogP4.63
Rot. Bonds5

About (1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-5-[(1S)-1-bromo-2-methyl-2-prop-2-ynoxypropyl]-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-methyl-2-prop-2-ynoxypropyl]-4'-hydroxy-1',3,4'-trimethyl-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-carbaldehyde (PubChem CID 122192433) has the molecular formula C28H39BrO5 and a molecular weight of 535.52 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-methyl-2-prop-2-ynoxypropyl]-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-methyl-2-prop-2-ynoxypropyl]-4'-hydroxy-1',3,4'-trimethyl-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-carbaldehyde
PubChem CID122192433
Molecular FormulaC28H39BrO5
Molecular Weight535.52 g/mol
Exact Mass534.20
IUPAC Name(1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-5-[(1S)-1-bromo-2-methyl-2-prop-2-ynoxypropyl]-4'-hydroxy-1',3,4'-trimethyl-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-carbaldehyde
SMILESC#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
InChIInChI=1S/C28H39BrO5/c1-7-12-33-25(3,4)24(29)21-13-17(2)28(34-21)11-10-26(5)14-19-23(20(31)15-27(19,6)32)18(16-30)8-9-22(26)28/h1,8,16-17,19,21-24,32H,9-15H2,2-6H3/b18-8-/t17-,19-,21+,22+,23+,24-,26+,27+,28-/m0/s1
InChIKeySSNNPSMBFUTELJ-DNHUTEAISA-N
XLogP4.63
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.52
LogP ≤ 54.63
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'}, {'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-methyl-2-prop-2-ynoxypropyl]-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-methyl-2-prop-2-ynoxypropyl]-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-methyl-2-prop-2-ynoxypropyl]-4'-hydroxy-1',3,4'-trimethyl-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-carbaldehyde (CID 122192433) is (1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-5-[(1S)-1-bromo-2-methyl-2-prop-2-ynoxypropyl]-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-methyl-2-prop-2-ynoxypropyl]-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-methyl-2-prop-2-ynoxypropyl]-4'-hydroxy-1',3,4'-trimethyl-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-carbaldehyde is C#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-methyl-2-prop-2-ynoxypropyl]-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 SSNNPSMBFUTELJ-DNHUTEAISA-N. The full InChI is InChI=1S/C28H39BrO5/c1-7-12-33-25(3,4)24(29)21-13-17(2)28(34-21)11-10-26(5)14-19-23(20(31)15-27(19,6)32)18(16-30)8-9-22(26)28/h1,8,16-17,19,21-24,32H,9-15H2,2-6H3/b18-8-/t17-,19-,21+,22+,23+,24-,26+,27+,28-/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-methyl-2-prop-2-ynoxypropyl]-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-methyl-2-prop-2-ynoxypropyl]-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 535.52 g/mol, XLogP of 4.63, 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-methyl-2-prop-2-ynoxypropyl]-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 122192433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).