(2S,4'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

C25H36O4 — CID 146158918

IUPAC(2S,4'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
SMILESCC(C)=CC1CC(C)[C@]2(CCC3(C)CC4C(C(=O)C[C@@]4(C)O)C(C=O)=CCC32)O1
InChIInChI=1S/C25H36O4/c1-15(2)10-18-11-16(3)25(29-18)9-8-23(4)12-19-22(20(27)13-24(19,5)28)17(14-26)6-7-21(23)25/h6,10,14,16,18-19,21-22,28H,7-9,11-13H2,1-5H3/t16?,18?,19?,21?,22?,23?,24-,25+/m1/s1
InChIKeyMWYYLZRWWNBROW-BAPITIRSSA-N
MW400.56 g/mol
LogP4.41
Rot. Bonds2

About (2S,4'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

(2S,4'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 (PubChem CID 146158918) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is (2S,4'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.

Molecular Properties

Compound Name(2S,4'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
PubChem CID146158918
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name(2S,4'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
SMILESCC(C)=CC1CC(C)[C@]2(CCC3(C)CC4C(C(=O)C[C@@]4(C)O)C(C=O)=CCC32)O1
InChIInChI=1S/C25H36O4/c1-15(2)10-18-11-16(3)25(29-18)9-8-23(4)12-19-22(20(27)13-24(19,5)28)17(14-26)6-7-21(23)25/h6,10,14,16,18-19,21-22,28H,7-9,11-13H2,1-5H3/t16?,18?,19?,21?,22?,23?,24-,25+/m1/s1
InChIKeyMWYYLZRWWNBROW-BAPITIRSSA-N
XLogP4.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1'S,2S,3S,3'S,4'R,5S,7'S,8'E,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 162990481
(1'S,2S,3S,3'S,5S,7'S,8'E,11'R)-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-8'-carbaldehyde
CID 162953426
(1'R,2S,3S,3'S,5R,7'R,8'E)-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-8'-carbaldehyde
CID 139246831
(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
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
4'-(hydroxymethyl)-1',3,8'-trimethyl-5-(2-methylprop-1-enyl)spiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-6'-one
CID 162870079
(1R,3S,4R,7S,8E,11R)-4-hydroxy-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carbaldehyde
CID 101201587
(1'R,2S,3S,3'R,5S,11'R)-8'-(hydroxymethyl)-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)spiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,7-diene]-6'-one
CID 162935945
(1S,3R,3'S,5'R,6S,7R)-12-(2-hydroxyethyl)-3,3'-dimethyl-5'-(2-methylprop-1-enyl)spiro[12-azatetracyclo[8.5.1.03,7.013,16]hexadeca-10(16),13-diene-6,2'-oxolane]-11,15-dione
CID 146682160
(Z,6S)-6-[(1R,3R,6S,7S,9Z,11S,14R)-14-hydroxy-3,10,14-trimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradec-9-enyl]-2-methylhept-2-enal
CID 162864729
(1R,3S,7R,11R,12S)-12-[[(1S,3R,6S,7R,11R)-10-formyl-3,14-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]oxy]-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
CID 163104079
(1R,5R,7R)-7-hydroxy-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde
CID 162919839

Frequently Asked Questions

What is the IUPAC name of (2S,4'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?
The IUPAC name of (2S,4'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 146158918) is (2S,4'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.
What is the SMILES notation for (2S,4'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?
The canonical SMILES for (2S,4'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 is CC(C)=CC1CC(C)[C@]2(CCC3(C)CC4C(C(=O)C[C@@]4(C)O)C(C=O)=CCC32)O1.
What is the InChIKey of (2S,4'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?
The InChIKey is MWYYLZRWWNBROW-BAPITIRSSA-N. The full InChI is InChI=1S/C25H36O4/c1-15(2)10-18-11-16(3)25(29-18)9-8-23(4)12-19-22(20(27)13-24(19,5)28)17(14-26)6-7-21(23)25/h6,10,14,16,18-19,21-22,28H,7-9,11-13H2,1-5H3/t16?,18?,19?,21?,22?,23?,24-,25+/m1/s1.
What are the key properties of (2S,4'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?
(2S,4'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 has a molecular weight of 400.56 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4'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 is sourced from PubChem (CID 146158918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).