(1'R,2S,3S,3'R,5R,7'E,9'S,11'R)-9'-hydroxy-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

C25H36O4 — CID 14035919

IUPAC(1'R,2S,3S,3'R,5R,7'E,9'S,11'R)-9'-hydroxy-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
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@@H](O)C[C@H]32)O1
InChIInChI=1S/C25H36O4/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/h8-9,16-18,20,22,26-27H,6-7,10-13H2,1-5H3/b23-19+/t16-,17-,18+,20-,22+,24+,25-/m0/s1
InChIKeyLFYREHKMIHWZQF-NULHPQIKSA-N
MW400.56 g/mol
LogP4.12
Rot. Bonds2

About (1'R,2S,3S,3'R,5R,7'E,9'S,11'R)-9'-hydroxy-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

(1'R,2S,3S,3'R,5R,7'E,9'S,11'R)-9'-hydroxy-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 (PubChem CID 14035919) 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,7'E,9'S,11'R)-9'-hydroxy-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.

Molecular Properties

Compound Name(1'R,2S,3S,3'R,5R,7'E,9'S,11'R)-9'-hydroxy-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
PubChem CID14035919
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name(1'R,2S,3S,3'R,5R,7'E,9'S,11'R)-9'-hydroxy-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
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@@H](O)C[C@H]32)O1
InChIInChI=1S/C25H36O4/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/h8-9,16-18,20,22,26-27H,6-7,10-13H2,1-5H3/b23-19+/t16-,17-,18+,20-,22+,24+,25-/m0/s1
InChIKeyLFYREHKMIHWZQF-NULHPQIKSA-N
XLogP4.12
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
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,7'E,9'S,11'R)-9'-hydroxy-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 with MolForge

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Related Compounds

Ophiobolin A
CID 5281387
3-anhydro-6-hydroxy-ophiobolin A
CID 71655010
Maydispenoid B
CID 162663672
Anhydroepiophiobolin A
CID 12306828
6-epi-Ophiobolin A
CID 12303079
Anhydroophiobolin A
CID 12306827
Ophiobolin I
CID 14035917
8-epi-ophiobolin J
CID 101419604
Cochliobolin A
CID 5352017
6-epiophiobolin I
CID 14035916
Bipolaricin A
CID 145721268
Bipolaricin C
CID 145721270

Frequently Asked Questions

What is the IUPAC name of (1'R,2S,3S,3'R,5R,7'E,9'S,11'R)-9'-hydroxy-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?
The IUPAC name of (1'R,2S,3S,3'R,5R,7'E,9'S,11'R)-9'-hydroxy-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 14035919) is (1'R,2S,3S,3'R,5R,7'E,9'S,11'R)-9'-hydroxy-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.
What is the SMILES notation for (1'R,2S,3S,3'R,5R,7'E,9'S,11'R)-9'-hydroxy-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?
The canonical SMILES for (1'R,2S,3S,3'R,5R,7'E,9'S,11'R)-9'-hydroxy-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 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@@H](O)C[C@H]32)O1.
What is the InChIKey of (1'R,2S,3S,3'R,5R,7'E,9'S,11'R)-9'-hydroxy-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?
The InChIKey is LFYREHKMIHWZQF-NULHPQIKSA-N. The full InChI is InChI=1S/C25H36O4/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/h8-9,16-18,20,22,26-27H,6-7,10-13H2,1-5H3/b23-19+/t16-,17-,18+,20-,22+,24+,25-/m0/s1.
What are the key properties of (1'R,2S,3S,3'R,5R,7'E,9'S,11'R)-9'-hydroxy-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?
(1'R,2S,3S,3'R,5R,7'E,9'S,11'R)-9'-hydroxy-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 has a molecular weight of 400.56 g/mol, XLogP of 4.12, 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'R,5R,7'E,9'S,11'R)-9'-hydroxy-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 is sourced from PubChem (CID 14035919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).