(1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-8'-(hydroxymethyl)-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)spiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-4'-ol

C25H40O3 — CID 155530437

IUPAC(1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-8'-(hydroxymethyl)-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)spiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-4'-ol
SMILESCC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@H]4[C@H](CC[C@@]4(C)O)/C(CO)=C\C[C@H]32)O1
InChIInChI=1S/C25H40O3/c1-16(2)12-19-13-17(3)25(28-19)11-10-23(4)14-21-20(8-9-24(21,5)27)18(15-26)6-7-22(23)25/h6,12,17,19-22,26-27H,7-11,13-15H2,1-5H3/b18-6-/t17-,19-,20+,21-,22+,23+,24+,25-/m0/s1
InChIKeyWPXFKHCSNMMBKO-YSCFQODBSA-N
MW388.59 g/mol
LogP5.02
Rot. Bonds2

About (1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-8'-(hydroxymethyl)-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)spiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-4'-ol

(1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-8'-(hydroxymethyl)-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)spiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-4'-ol (PubChem CID 155530437) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is (1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-8'-(hydroxymethyl)-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)spiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-4'-ol.

Molecular Properties

Compound Name(1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-8'-(hydroxymethyl)-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)spiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-4'-ol
PubChem CID155530437
Molecular FormulaC25H40O3
Molecular Weight388.59 g/mol
Exact Mass388.30
IUPAC Name(1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-8'-(hydroxymethyl)-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)spiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-4'-ol
SMILESCC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@H]4[C@H](CC[C@@]4(C)O)/C(CO)=C\C[C@H]32)O1
InChIInChI=1S/C25H40O3/c1-16(2)12-19-13-17(3)25(28-19)11-10-23(4)14-21-20(8-9-24(21,5)27)18(15-26)6-7-22(23)25/h6,12,17,19-22,26-27H,7-11,13-15H2,1-5H3/b18-6-/t17-,19-,20+,21-,22+,23+,24+,25-/m0/s1
InChIKeyWPXFKHCSNMMBKO-YSCFQODBSA-N
XLogP5.02
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.59
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-8'-(hydroxymethyl)-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)spiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-4'-ol 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)-8'-(hydroxymethyl)-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)spiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-4'-ol?
The IUPAC name of (1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-8'-(hydroxymethyl)-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)spiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-4'-ol (CID 155530437) is (1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-8'-(hydroxymethyl)-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)spiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-4'-ol.
What is the SMILES notation for (1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-8'-(hydroxymethyl)-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)spiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-4'-ol?
The canonical SMILES for (1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-8'-(hydroxymethyl)-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)spiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-4'-ol is CC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@H]4[C@H](CC[C@@]4(C)O)/C(CO)=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)-8'-(hydroxymethyl)-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)spiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-4'-ol?
The InChIKey is WPXFKHCSNMMBKO-YSCFQODBSA-N. The full InChI is InChI=1S/C25H40O3/c1-16(2)12-19-13-17(3)25(28-19)11-10-23(4)14-21-20(8-9-24(21,5)27)18(15-26)6-7-22(23)25/h6,12,17,19-22,26-27H,7-11,13-15H2,1-5H3/b18-6-/t17-,19-,20+,21-,22+,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)-8'-(hydroxymethyl)-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)spiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-4'-ol?
(1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-8'-(hydroxymethyl)-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)spiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-4'-ol has a molecular weight of 388.59 g/mol, XLogP of 5.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 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)-8'-(hydroxymethyl)-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)spiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-4'-ol is sourced from PubChem (CID 155530437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).