(1'R,2S,3S,3'S,4'R,5R,7'R,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'-carboxylic acid

C25H36O5 — CID 146683602

IUPAC(1'R,2S,3S,3'S,4'R,5R,7'R,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'-carboxylic acid
SMILESCC(C)=C[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)O)=C\C[C@H]32)O1
InChIInChI=1S/C25H36O5/c1-14(2)10-16-11-15(3)25(30-16)9-8-23(4)12-18-21(19(26)13-24(18,5)29)17(22(27)28)6-7-20(23)25/h6,10,15-16,18,20-21,29H,7-9,11-13H2,1-5H3,(H,27,28)/b17-6+/t15-,16-,18-,20+,21-,23+,24+,25-/m0/s1
InChIKeyDONIWYSZCJFKOC-QGUVULDTSA-N
MW416.56 g/mol
LogP4.29
Rot. Bonds2

About (1'R,2S,3S,3'S,4'R,5R,7'R,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'-carboxylic acid

(1'R,2S,3S,3'S,4'R,5R,7'R,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'-carboxylic acid (PubChem CID 146683602) 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'R,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'-carboxylic acid.

Molecular Properties

Compound Name(1'R,2S,3S,3'S,4'R,5R,7'R,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'-carboxylic acid
PubChem CID146683602
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name(1'R,2S,3S,3'S,4'R,5R,7'R,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'-carboxylic acid
SMILESCC(C)=C[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)O)=C\C[C@H]32)O1
InChIInChI=1S/C25H36O5/c1-14(2)10-16-11-15(3)25(30-16)9-8-23(4)12-18-21(19(26)13-24(18,5)29)17(22(27)28)6-7-20(23)25/h6,10,15-16,18,20-21,29H,7-9,11-13H2,1-5H3,(H,27,28)/b17-6+/t15-,16-,18-,20+,21-,23+,24+,25-/m0/s1
InChIKeyDONIWYSZCJFKOC-QGUVULDTSA-N
XLogP4.29
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'R,2S,3S,3'S,4'R,5R,7'R,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'-carboxylic acid 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'R,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'-carboxylic acid?
The IUPAC name of (1'R,2S,3S,3'S,4'R,5R,7'R,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'-carboxylic acid (CID 146683602) is (1'R,2S,3S,3'S,4'R,5R,7'R,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'-carboxylic acid.
What is the SMILES notation for (1'R,2S,3S,3'S,4'R,5R,7'R,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'-carboxylic acid?
The canonical SMILES for (1'R,2S,3S,3'S,4'R,5R,7'R,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'-carboxylic acid is CC(C)=C[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)O)=C\C[C@H]32)O1.
What is the InChIKey of (1'R,2S,3S,3'S,4'R,5R,7'R,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'-carboxylic acid?
The InChIKey is DONIWYSZCJFKOC-QGUVULDTSA-N. The full InChI is InChI=1S/C25H36O5/c1-14(2)10-16-11-15(3)25(30-16)9-8-23(4)12-18-21(19(26)13-24(18,5)29)17(22(27)28)6-7-20(23)25/h6,10,15-16,18,20-21,29H,7-9,11-13H2,1-5H3,(H,27,28)/b17-6+/t15-,16-,18-,20+,21-,23+,24+,25-/m0/s1.
What are the key properties of (1'R,2S,3S,3'S,4'R,5R,7'R,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'-carboxylic acid?
(1'R,2S,3S,3'S,4'R,5R,7'R,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'-carboxylic acid has a molecular weight of 416.56 g/mol, XLogP of 4.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2S,3S,3'S,4'R,5R,7'R,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'-carboxylic acid is sourced from PubChem (CID 146683602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).