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

C25H36O5 — CID 122192430

IUPAC(1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-5-(3,3-dimethyloxiran-2-yl)-4'-hydroxy-1',3,4'-trimethyl-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-carbaldehyde
SMILESC[C@H]1C[C@H](C2OC2(C)C)O[C@@]12CC[C@]1(C)C[C@H]3[C@H](C(=O)C[C@@]3(C)O)/C(C=O)=C\C[C@H]12
InChIInChI=1S/C25H36O5/c1-14-10-18(21-22(2,3)30-21)29-25(14)9-8-23(4)11-16-20(17(27)12-24(16,5)28)15(13-26)6-7-19(23)25/h6,13-14,16,18-21,28H,7-12H2,1-5H3/b15-6-/t14-,16-,18+,19+,20+,21?,23+,24+,25-/m0/s1
InChIKeyZXPXKXRFCHFGDF-RQULTXTESA-N
MW416.56 g/mol
LogP3.62
Rot. Bonds2

About (1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-5-(3,3-dimethyloxiran-2-yl)-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-(3,3-dimethyloxiran-2-yl)-4'-hydroxy-1',3,4'-trimethyl-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-carbaldehyde (PubChem CID 122192430) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is (1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-5-(3,3-dimethyloxiran-2-yl)-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-(3,3-dimethyloxiran-2-yl)-4'-hydroxy-1',3,4'-trimethyl-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-carbaldehyde
PubChem CID122192430
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name(1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-5-(3,3-dimethyloxiran-2-yl)-4'-hydroxy-1',3,4'-trimethyl-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-carbaldehyde
SMILESC[C@H]1C[C@H](C2OC2(C)C)O[C@@]12CC[C@]1(C)C[C@H]3[C@H](C(=O)C[C@@]3(C)O)/C(C=O)=C\C[C@H]12
InChIInChI=1S/C25H36O5/c1-14-10-18(21-22(2,3)30-21)29-25(14)9-8-23(4)11-16-20(17(27)12-24(16,5)28)15(13-26)6-7-19(23)25/h6,13-14,16,18-21,28H,7-12H2,1-5H3/b15-6-/t14-,16-,18+,19+,20+,21?,23+,24+,25-/m0/s1
InChIKeyZXPXKXRFCHFGDF-RQULTXTESA-N
XLogP3.62
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ophiobolin A
CID 5281387
Ophiobolin C
CID 11234566
Ophiobolin B
CID 12303081
(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
6-epi-Ophiobolin A
CID 12303079
Cochliobolin A
CID 5352017
(1R,3S,4R,7R,8E,11S,12R)-4-hydroxy-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde
CID 11372597
4'-Hydroxy-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)-6'-oxo-spiro[tetrahydrofuran-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-carbaldehyde
CID 4598
(1'R,2S,3S,3'S,4'R,5R,7'S,11'R)-4'-hydroxy-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-carbaldehyde
CID 108110
4,12-Dihydroxy-1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde
CID 76521997
3-Hydroxy-5-oxo-ophiobola-7,19-dien-25-al
CID 6440957
6-epi-ophiobolin C
CID 21777699

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-(3,3-dimethyloxiran-2-yl)-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-(3,3-dimethyloxiran-2-yl)-4'-hydroxy-1',3,4'-trimethyl-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-carbaldehyde (CID 122192430) is (1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-5-(3,3-dimethyloxiran-2-yl)-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-(3,3-dimethyloxiran-2-yl)-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-(3,3-dimethyloxiran-2-yl)-4'-hydroxy-1',3,4'-trimethyl-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-carbaldehyde is C[C@H]1C[C@H](C2OC2(C)C)O[C@@]12CC[C@]1(C)C[C@H]3[C@H](C(=O)C[C@@]3(C)O)/C(C=O)=C\C[C@H]12.
What is the InChIKey of (1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-5-(3,3-dimethyloxiran-2-yl)-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 ZXPXKXRFCHFGDF-RQULTXTESA-N. The full InChI is InChI=1S/C25H36O5/c1-14-10-18(21-22(2,3)30-21)29-25(14)9-8-23(4)11-16-20(17(27)12-24(16,5)28)15(13-26)6-7-19(23)25/h6,13-14,16,18-21,28H,7-12H2,1-5H3/b15-6-/t14-,16-,18+,19+,20+,21?,23+,24+,25-/m0/s1.
What are the key properties of (1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-5-(3,3-dimethyloxiran-2-yl)-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-(3,3-dimethyloxiran-2-yl)-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 416.56 g/mol, XLogP of 3.62, 2 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-(3,3-dimethyloxiran-2-yl)-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 122192430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).