(2R,7S,9S,10R,12S)-2-hydroxy-4,9-dimethyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-diene-13-carbaldehyde

C15H16O4 — CID 50993826

IUPAC(2R,7S,9S,10R,12S)-2-hydroxy-4,9-dimethyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-diene-13-carbaldehyde
SMILESCC1=C2[C@H](O)C3=C(C=O)[C@H]4C[C@H]4[C@]3(C)C[C@@H]2OC1=O
InChIInChI=1S/C15H16O4/c1-6-11-10(19-14(6)18)4-15(2)9-3-7(9)8(5-16)12(15)13(11)17/h5,7,9-10,13,17H,3-4H2,1-2H3/t7-,9-,10+,13+,15+/m1/s1
InChIKeyUGOMZSBOIHRNKE-BVWZFGMISA-N
MW260.29 g/mol
LogP1.14
Rot. Bonds1

About (2R,7S,9S,10R,12S)-2-hydroxy-4,9-dimethyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-diene-13-carbaldehyde

(2R,7S,9S,10R,12S)-2-hydroxy-4,9-dimethyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-diene-13-carbaldehyde (PubChem CID 50993826) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (2R,7S,9S,10R,12S)-2-hydroxy-4,9-dimethyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-diene-13-carbaldehyde.

Molecular Properties

Compound Name(2R,7S,9S,10R,12S)-2-hydroxy-4,9-dimethyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-diene-13-carbaldehyde
PubChem CID50993826
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(2R,7S,9S,10R,12S)-2-hydroxy-4,9-dimethyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-diene-13-carbaldehyde
SMILESCC1=C2[C@H](O)C3=C(C=O)[C@H]4C[C@H]4[C@]3(C)C[C@@H]2OC1=O
InChIInChI=1S/C15H16O4/c1-6-11-10(19-14(6)18)4-15(2)9-3-7(9)8(5-16)12(15)13(11)17/h5,7,9-10,13,17H,3-4H2,1-2H3/t7-,9-,10+,13+,15+/m1/s1
InChIKeyUGOMZSBOIHRNKE-BVWZFGMISA-N
XLogP1.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,7S,9S,10R,12S)-2-hydroxy-4,9-dimethyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-diene-13-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,7S,9S,10R,12S)-2-hydroxy-4,9-dimethyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-diene-13-carbaldehyde?
The IUPAC name of (2R,7S,9S,10R,12S)-2-hydroxy-4,9-dimethyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-diene-13-carbaldehyde (CID 50993826) is (2R,7S,9S,10R,12S)-2-hydroxy-4,9-dimethyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-diene-13-carbaldehyde.
What is the SMILES notation for (2R,7S,9S,10R,12S)-2-hydroxy-4,9-dimethyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-diene-13-carbaldehyde?
The canonical SMILES for (2R,7S,9S,10R,12S)-2-hydroxy-4,9-dimethyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-diene-13-carbaldehyde is CC1=C2[C@H](O)C3=C(C=O)[C@H]4C[C@H]4[C@]3(C)C[C@@H]2OC1=O.
What is the InChIKey of (2R,7S,9S,10R,12S)-2-hydroxy-4,9-dimethyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-diene-13-carbaldehyde?
The InChIKey is UGOMZSBOIHRNKE-BVWZFGMISA-N. The full InChI is InChI=1S/C15H16O4/c1-6-11-10(19-14(6)18)4-15(2)9-3-7(9)8(5-16)12(15)13(11)17/h5,7,9-10,13,17H,3-4H2,1-2H3/t7-,9-,10+,13+,15+/m1/s1.
What are the key properties of (2R,7S,9S,10R,12S)-2-hydroxy-4,9-dimethyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-diene-13-carbaldehyde?
(2R,7S,9S,10R,12S)-2-hydroxy-4,9-dimethyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-diene-13-carbaldehyde has a molecular weight of 260.29 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7S,9S,10R,12S)-2-hydroxy-4,9-dimethyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-diene-13-carbaldehyde is sourced from PubChem (CID 50993826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).