(1'R,2S,3S,3'R,5R,7'E,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',9'-dione

C25H34O4 — CID 162663672

IUPAC(1'R,2S,3S,3'R,5R,7'E,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',9'-dione
SMILESCC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)/C4=C(\CO)C(=O)C[C@H]32)O1
InChIInChI=1S/C25H34O4/c1-14(2)8-17-10-16(4)25(29-17)7-6-24(5)12-18-15(3)9-21(28)23(18)19(13-26)20(27)11-22(24)25/h8-9,16-18,22,26H,6-7,10-13H2,1-5H3/b23-19+/t16-,17-,18+,22+,24+,25-/m0/s1
InChIKeyVSGIUTNUGKJBMM-QUMYQEGPSA-N
MW398.54 g/mol
LogP4.33
Rot. Bonds2

About (1'R,2S,3S,3'R,5R,7'E,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',9'-dione

(1'R,2S,3S,3'R,5R,7'E,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',9'-dione (PubChem CID 162663672) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is (1'R,2S,3S,3'R,5R,7'E,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',9'-dione.

Molecular Properties

Compound Name(1'R,2S,3S,3'R,5R,7'E,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',9'-dione
PubChem CID162663672
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name(1'R,2S,3S,3'R,5R,7'E,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',9'-dione
SMILESCC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)/C4=C(\CO)C(=O)C[C@H]32)O1
InChIInChI=1S/C25H34O4/c1-14(2)8-17-10-16(4)25(29-17)7-6-24(5)12-18-15(3)9-21(28)23(18)19(13-26)20(27)11-22(24)25/h8-9,16-18,22,26H,6-7,10-13H2,1-5H3/b23-19+/t16-,17-,18+,22+,24+,25-/m0/s1
InChIKeyVSGIUTNUGKJBMM-QUMYQEGPSA-N
XLogP4.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'R,2S,3S,3'R,5R,7'E,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',9'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,2S,3S,3'R,5R,7'E,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',9'-dione?
The IUPAC name of (1'R,2S,3S,3'R,5R,7'E,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',9'-dione (CID 162663672) is (1'R,2S,3S,3'R,5R,7'E,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',9'-dione.
What is the SMILES notation for (1'R,2S,3S,3'R,5R,7'E,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',9'-dione?
The canonical SMILES for (1'R,2S,3S,3'R,5R,7'E,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',9'-dione is CC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)/C4=C(\CO)C(=O)C[C@H]32)O1.
What is the InChIKey of (1'R,2S,3S,3'R,5R,7'E,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',9'-dione?
The InChIKey is VSGIUTNUGKJBMM-QUMYQEGPSA-N. The full InChI is InChI=1S/C25H34O4/c1-14(2)8-17-10-16(4)25(29-17)7-6-24(5)12-18-15(3)9-21(28)23(18)19(13-26)20(27)11-22(24)25/h8-9,16-18,22,26H,6-7,10-13H2,1-5H3/b23-19+/t16-,17-,18+,22+,24+,25-/m0/s1.
What are the key properties of (1'R,2S,3S,3'R,5R,7'E,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',9'-dione?
(1'R,2S,3S,3'R,5R,7'E,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',9'-dione has a molecular weight of 398.54 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2S,3S,3'R,5R,7'E,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',9'-dione is sourced from PubChem (CID 162663672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).