(1R,3R,6R,9S)-9-[(E)-4-hydroxy-4-methylpent-2-enyl]-4-methyl-7-oxatricyclo[4.3.0.03,9]non-4-en-8-one

C15H20O3 — CID 102499725

IUPAC(1R,3R,6R,9S)-9-[(E)-4-hydroxy-4-methylpent-2-enyl]-4-methyl-7-oxatricyclo[4.3.0.03,9]non-4-en-8-one
SMILESCC1=C[C@H]2OC(=O)[C@@]3(C/C=C/C(C)(C)O)[C@@H]1C[C@@H]23
InChIInChI=1S/C15H20O3/c1-9-7-12-11-8-10(9)15(11,13(16)18-12)6-4-5-14(2,3)17/h4-5,7,10-12,17H,6,8H2,1-3H3/b5-4+/t10-,11+,12-,15+/m1/s1
InChIKeyALDODQLBISYEDT-SAPBVJBUSA-N
MW248.32 g/mol
LogP2.21
Rot. Bonds3

About (1R,3R,6R,9S)-9-[(E)-4-hydroxy-4-methylpent-2-enyl]-4-methyl-7-oxatricyclo[4.3.0.03,9]non-4-en-8-one

(1R,3R,6R,9S)-9-[(E)-4-hydroxy-4-methylpent-2-enyl]-4-methyl-7-oxatricyclo[4.3.0.03,9]non-4-en-8-one (PubChem CID 102499725) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1R,3R,6R,9S)-9-[(E)-4-hydroxy-4-methylpent-2-enyl]-4-methyl-7-oxatricyclo[4.3.0.03,9]non-4-en-8-one.

Molecular Properties

Compound Name(1R,3R,6R,9S)-9-[(E)-4-hydroxy-4-methylpent-2-enyl]-4-methyl-7-oxatricyclo[4.3.0.03,9]non-4-en-8-one
PubChem CID102499725
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1R,3R,6R,9S)-9-[(E)-4-hydroxy-4-methylpent-2-enyl]-4-methyl-7-oxatricyclo[4.3.0.03,9]non-4-en-8-one
SMILESCC1=C[C@H]2OC(=O)[C@@]3(C/C=C/C(C)(C)O)[C@@H]1C[C@@H]23
InChIInChI=1S/C15H20O3/c1-9-7-12-11-8-10(9)15(11,13(16)18-12)6-4-5-14(2,3)17/h4-5,7,10-12,17H,6,8H2,1-3H3/b5-4+/t10-,11+,12-,15+/m1/s1
InChIKeyALDODQLBISYEDT-SAPBVJBUSA-N
XLogP2.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.21
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 (1R,3R,6R,9S)-9-[(E)-4-hydroxy-4-methylpent-2-enyl]-4-methyl-7-oxatricyclo[4.3.0.03,9]non-4-en-8-one?
The IUPAC name of (1R,3R,6R,9S)-9-[(E)-4-hydroxy-4-methylpent-2-enyl]-4-methyl-7-oxatricyclo[4.3.0.03,9]non-4-en-8-one (CID 102499725) is (1R,3R,6R,9S)-9-[(E)-4-hydroxy-4-methylpent-2-enyl]-4-methyl-7-oxatricyclo[4.3.0.03,9]non-4-en-8-one.
What is the SMILES notation for (1R,3R,6R,9S)-9-[(E)-4-hydroxy-4-methylpent-2-enyl]-4-methyl-7-oxatricyclo[4.3.0.03,9]non-4-en-8-one?
The canonical SMILES for (1R,3R,6R,9S)-9-[(E)-4-hydroxy-4-methylpent-2-enyl]-4-methyl-7-oxatricyclo[4.3.0.03,9]non-4-en-8-one is CC1=C[C@H]2OC(=O)[C@@]3(C/C=C/C(C)(C)O)[C@@H]1C[C@@H]23.
What is the InChIKey of (1R,3R,6R,9S)-9-[(E)-4-hydroxy-4-methylpent-2-enyl]-4-methyl-7-oxatricyclo[4.3.0.03,9]non-4-en-8-one?
The InChIKey is ALDODQLBISYEDT-SAPBVJBUSA-N. The full InChI is InChI=1S/C15H20O3/c1-9-7-12-11-8-10(9)15(11,13(16)18-12)6-4-5-14(2,3)17/h4-5,7,10-12,17H,6,8H2,1-3H3/b5-4+/t10-,11+,12-,15+/m1/s1.
What are the key properties of (1R,3R,6R,9S)-9-[(E)-4-hydroxy-4-methylpent-2-enyl]-4-methyl-7-oxatricyclo[4.3.0.03,9]non-4-en-8-one?
(1R,3R,6R,9S)-9-[(E)-4-hydroxy-4-methylpent-2-enyl]-4-methyl-7-oxatricyclo[4.3.0.03,9]non-4-en-8-one has a molecular weight of 248.32 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6R,9S)-9-[(E)-4-hydroxy-4-methylpent-2-enyl]-4-methyl-7-oxatricyclo[4.3.0.03,9]non-4-en-8-one is sourced from PubChem (CID 102499725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).