(1'R,2S,3S,3'R,5R,11'R)-8'-(hydroxymethyl)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1',3,4'-trimethylspiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,7-diene]-6'-one

C25H36O4 — CID 162821518

IUPAC(1'R,2S,3S,3'R,5R,11'R)-8'-(hydroxymethyl)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1',3,4'-trimethylspiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,7-diene]-6'-one
SMILESCC1=CC(=O)C2=C(CO)CC[C@@H]3[C@](C)(CC[C@@]34O[C@@H](/C=C(\C)CO)C[C@@H]4C)C[C@H]12
InChIInChI=1S/C25H36O4/c1-15(13-26)9-19-11-17(3)25(29-19)8-7-24(4)12-20-16(2)10-21(28)23(20)18(14-27)5-6-22(24)25/h9-10,17,19-20,22,26-27H,5-8,11-14H2,1-4H3/b15-9+,23-18?/t17-,19-,20+,22+,24+,25-/m0/s1
InChIKeyTZGHSWATRGZYMQ-KULLELJUSA-N
MW400.56 g/mol
LogP4.12
Rot. Bonds3

About (1'R,2S,3S,3'R,5R,11'R)-8'-(hydroxymethyl)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1',3,4'-trimethylspiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,7-diene]-6'-one

(1'R,2S,3S,3'R,5R,11'R)-8'-(hydroxymethyl)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1',3,4'-trimethylspiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,7-diene]-6'-one (PubChem CID 162821518) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is (1'R,2S,3S,3'R,5R,11'R)-8'-(hydroxymethyl)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1',3,4'-trimethylspiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,7-diene]-6'-one.

Molecular Properties

Compound Name(1'R,2S,3S,3'R,5R,11'R)-8'-(hydroxymethyl)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1',3,4'-trimethylspiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,7-diene]-6'-one
PubChem CID162821518
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name(1'R,2S,3S,3'R,5R,11'R)-8'-(hydroxymethyl)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1',3,4'-trimethylspiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,7-diene]-6'-one
SMILESCC1=CC(=O)C2=C(CO)CC[C@@H]3[C@](C)(CC[C@@]34O[C@@H](/C=C(\C)CO)C[C@@H]4C)C[C@H]12
InChIInChI=1S/C25H36O4/c1-15(13-26)9-19-11-17(3)25(29-19)8-7-24(4)12-20-16(2)10-21(28)23(20)18(14-27)5-6-22(24)25/h9-10,17,19-20,22,26-27H,5-8,11-14H2,1-4H3/b15-9+,23-18?/t17-,19-,20+,22+,24+,25-/m0/s1
InChIKeyTZGHSWATRGZYMQ-KULLELJUSA-N
XLogP4.12
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.12
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'R,5R,11'R)-8'-(hydroxymethyl)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1',3,4'-trimethylspiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,7-diene]-6'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,2S,3S,3'R,5R,11'R)-8'-(hydroxymethyl)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1',3,4'-trimethylspiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,7-diene]-6'-one?
The IUPAC name of (1'R,2S,3S,3'R,5R,11'R)-8'-(hydroxymethyl)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1',3,4'-trimethylspiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,7-diene]-6'-one (CID 162821518) is (1'R,2S,3S,3'R,5R,11'R)-8'-(hydroxymethyl)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1',3,4'-trimethylspiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,7-diene]-6'-one.
What is the SMILES notation for (1'R,2S,3S,3'R,5R,11'R)-8'-(hydroxymethyl)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1',3,4'-trimethylspiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,7-diene]-6'-one?
The canonical SMILES for (1'R,2S,3S,3'R,5R,11'R)-8'-(hydroxymethyl)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1',3,4'-trimethylspiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,7-diene]-6'-one is CC1=CC(=O)C2=C(CO)CC[C@@H]3[C@](C)(CC[C@@]34O[C@@H](/C=C(\C)CO)C[C@@H]4C)C[C@H]12.
What is the InChIKey of (1'R,2S,3S,3'R,5R,11'R)-8'-(hydroxymethyl)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1',3,4'-trimethylspiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,7-diene]-6'-one?
The InChIKey is TZGHSWATRGZYMQ-KULLELJUSA-N. The full InChI is InChI=1S/C25H36O4/c1-15(13-26)9-19-11-17(3)25(29-19)8-7-24(4)12-20-16(2)10-21(28)23(20)18(14-27)5-6-22(24)25/h9-10,17,19-20,22,26-27H,5-8,11-14H2,1-4H3/b15-9+,23-18?/t17-,19-,20+,22+,24+,25-/m0/s1.
What are the key properties of (1'R,2S,3S,3'R,5R,11'R)-8'-(hydroxymethyl)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1',3,4'-trimethylspiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,7-diene]-6'-one?
(1'R,2S,3S,3'R,5R,11'R)-8'-(hydroxymethyl)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1',3,4'-trimethylspiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,7-diene]-6'-one has a molecular weight of 400.56 g/mol, XLogP of 4.12, 3 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'R,5R,11'R)-8'-(hydroxymethyl)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1',3,4'-trimethylspiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,7-diene]-6'-one is sourced from PubChem (CID 162821518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).