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

C25H36O3 — CID 155515374

IUPAC(1'R,2S,3S,3'S,5R,7'R,8'Z,11'R)-4'-(hydroxymethyl)-1',3,8'-trimethyl-5-(2-methylprop-1-enyl)spiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-6'-one
SMILESCC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(CO)=CC(=O)[C@H]4/C(C)=C\C[C@H]32)O1
InChIInChI=1S/C25H36O3/c1-15(2)10-19-11-17(4)25(28-19)9-8-24(5)13-20-18(14-26)12-21(27)23(20)16(3)6-7-22(24)25/h6,10,12,17,19-20,22-23,26H,7-9,11,13-14H2,1-5H3/b16-6-/t17-,19-,20+,22+,23-,24+,25-/m0/s1
InChIKeyCRAATVVZNRIIPX-CPWMPJSESA-N
MW384.56 g/mol
LogP5.01
Rot. Bonds2

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

(1'R,2S,3S,3'S,5R,7'R,8'Z,11'R)-4'-(hydroxymethyl)-1',3,8'-trimethyl-5-(2-methylprop-1-enyl)spiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-6'-one (PubChem CID 155515374) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is (1'R,2S,3S,3'S,5R,7'R,8'Z,11'R)-4'-(hydroxymethyl)-1',3,8'-trimethyl-5-(2-methylprop-1-enyl)spiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-6'-one.

Molecular Properties

Compound Name(1'R,2S,3S,3'S,5R,7'R,8'Z,11'R)-4'-(hydroxymethyl)-1',3,8'-trimethyl-5-(2-methylprop-1-enyl)spiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-6'-one
PubChem CID155515374
Molecular FormulaC25H36O3
Molecular Weight384.56 g/mol
Exact Mass384.27
IUPAC Name(1'R,2S,3S,3'S,5R,7'R,8'Z,11'R)-4'-(hydroxymethyl)-1',3,8'-trimethyl-5-(2-methylprop-1-enyl)spiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-6'-one
SMILESCC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(CO)=CC(=O)[C@H]4/C(C)=C\C[C@H]32)O1
InChIInChI=1S/C25H36O3/c1-15(2)10-19-11-17(4)25(28-19)9-8-24(5)13-20-18(14-26)12-21(27)23(20)16(3)6-7-22(24)25/h6,10,12,17,19-20,22-23,26H,7-9,11,13-14H2,1-5H3/b16-6-/t17-,19-,20+,22+,23-,24+,25-/m0/s1
InChIKeyCRAATVVZNRIIPX-CPWMPJSESA-N
XLogP5.01
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 ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1'R,2S,3S,3'S,5R,7'R,8'Z,11'R)-4'-(hydroxymethyl)-1',3,8'-trimethyl-5-(2-methylprop-1-enyl)spiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-6'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,2S,3S,3'S,5R,7'R,8'Z,11'R)-4'-(hydroxymethyl)-1',3,8'-trimethyl-5-(2-methylprop-1-enyl)spiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-6'-one?
The IUPAC name of (1'R,2S,3S,3'S,5R,7'R,8'Z,11'R)-4'-(hydroxymethyl)-1',3,8'-trimethyl-5-(2-methylprop-1-enyl)spiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-6'-one (CID 155515374) is (1'R,2S,3S,3'S,5R,7'R,8'Z,11'R)-4'-(hydroxymethyl)-1',3,8'-trimethyl-5-(2-methylprop-1-enyl)spiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-6'-one.
What is the SMILES notation for (1'R,2S,3S,3'S,5R,7'R,8'Z,11'R)-4'-(hydroxymethyl)-1',3,8'-trimethyl-5-(2-methylprop-1-enyl)spiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-6'-one?
The canonical SMILES for (1'R,2S,3S,3'S,5R,7'R,8'Z,11'R)-4'-(hydroxymethyl)-1',3,8'-trimethyl-5-(2-methylprop-1-enyl)spiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-6'-one is CC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(CO)=CC(=O)[C@H]4/C(C)=C\C[C@H]32)O1.
What is the InChIKey of (1'R,2S,3S,3'S,5R,7'R,8'Z,11'R)-4'-(hydroxymethyl)-1',3,8'-trimethyl-5-(2-methylprop-1-enyl)spiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-6'-one?
The InChIKey is CRAATVVZNRIIPX-CPWMPJSESA-N. The full InChI is InChI=1S/C25H36O3/c1-15(2)10-19-11-17(4)25(28-19)9-8-24(5)13-20-18(14-26)12-21(27)23(20)16(3)6-7-22(24)25/h6,10,12,17,19-20,22-23,26H,7-9,11,13-14H2,1-5H3/b16-6-/t17-,19-,20+,22+,23-,24+,25-/m0/s1.
What are the key properties of (1'R,2S,3S,3'S,5R,7'R,8'Z,11'R)-4'-(hydroxymethyl)-1',3,8'-trimethyl-5-(2-methylprop-1-enyl)spiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-6'-one?
(1'R,2S,3S,3'S,5R,7'R,8'Z,11'R)-4'-(hydroxymethyl)-1',3,8'-trimethyl-5-(2-methylprop-1-enyl)spiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-6'-one has a molecular weight of 384.56 g/mol, XLogP of 5.01, 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'S,5R,7'R,8'Z,11'R)-4'-(hydroxymethyl)-1',3,8'-trimethyl-5-(2-methylprop-1-enyl)spiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-6'-one is sourced from PubChem (CID 155515374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).