(1'R,2S,3S,3'R,5S,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'-one

C25H36O3 — CID 162935945

IUPAC(1'R,2S,3S,3'R,5S,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'-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)CC[C@H]32)O1
InChIInChI=1S/C25H36O3/c1-15(2)10-19-12-17(4)25(28-19)9-8-24(5)13-20-16(3)11-21(27)23(20)18(14-26)6-7-22(24)25/h10-11,17,19-20,22,26H,6-9,12-14H2,1-5H3/t17-,19+,20+,22+,24+,25-/m0/s1
InChIKeyKBVUMTBTOOWMSA-CBTKKQBYSA-N
MW384.56 g/mol
LogP5.15
Rot. Bonds2

About (1'R,2S,3S,3'R,5S,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'-one

(1'R,2S,3S,3'R,5S,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'-one (PubChem CID 162935945) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is (1'R,2S,3S,3'R,5S,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'-one.

Molecular Properties

Compound Name(1'R,2S,3S,3'R,5S,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'-one
PubChem CID162935945
Molecular FormulaC25H36O3
Molecular Weight384.56 g/mol
Exact Mass384.27
IUPAC Name(1'R,2S,3S,3'R,5S,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'-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)CC[C@H]32)O1
InChIInChI=1S/C25H36O3/c1-15(2)10-19-12-17(4)25(28-19)9-8-24(5)13-20-16(3)11-21(27)23(20)18(14-26)6-7-22(24)25/h10-11,17,19-20,22,26H,6-9,12-14H2,1-5H3/t17-,19+,20+,22+,24+,25-/m0/s1
InChIKeyKBVUMTBTOOWMSA-CBTKKQBYSA-N
XLogP5.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1'R,2S,3S,3'R,5S,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'-one?
The IUPAC name of (1'R,2S,3S,3'R,5S,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'-one (CID 162935945) is (1'R,2S,3S,3'R,5S,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'-one.
What is the SMILES notation for (1'R,2S,3S,3'R,5S,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'-one?
The canonical SMILES for (1'R,2S,3S,3'R,5S,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'-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)CC[C@H]32)O1.
What is the InChIKey of (1'R,2S,3S,3'R,5S,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'-one?
The InChIKey is KBVUMTBTOOWMSA-CBTKKQBYSA-N. The full InChI is InChI=1S/C25H36O3/c1-15(2)10-19-12-17(4)25(28-19)9-8-24(5)13-20-16(3)11-21(27)23(20)18(14-26)6-7-22(24)25/h10-11,17,19-20,22,26H,6-9,12-14H2,1-5H3/t17-,19+,20+,22+,24+,25-/m0/s1.
What are the key properties of (1'R,2S,3S,3'R,5S,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'-one?
(1'R,2S,3S,3'R,5S,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'-one has a molecular weight of 384.56 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2S,3S,3'R,5S,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'-one is sourced from PubChem (CID 162935945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).