(3S,3aR,4S,5aR,9R,9bR)-4-hydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde

C15H22O4 — CID 44567330

IUPAC(3S,3aR,4S,5aR,9R,9bR)-4-hydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde
SMILESC[C@@H]1C(=O)O[C@@H]2C3C(C=O)CCC[C@]3(C)C[C@H](O)[C@@H]12
InChIInChI=1S/C15H22O4/c1-8-11-10(17)6-15(2)5-3-4-9(7-16)12(15)13(11)19-14(8)18/h7-13,17H,3-6H2,1-2H3/t8-,9?,10-,11+,12?,13-,15+/m0/s1
InChIKeyMQRHMIQHZYPICC-NCDUMZGTSA-N
MW266.34 g/mol
LogP1.55
Rot. Bonds1

About (3S,3aR,4S,5aR,9R,9bR)-4-hydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde

(3S,3aR,4S,5aR,9R,9bR)-4-hydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde (PubChem CID 44567330) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3S,3aR,4S,5aR,9R,9bR)-4-hydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde.

Molecular Properties

Compound Name(3S,3aR,4S,5aR,9R,9bR)-4-hydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde
PubChem CID44567330
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(3S,3aR,4S,5aR,9R,9bR)-4-hydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde
SMILESC[C@@H]1C(=O)O[C@@H]2C3C(C=O)CCC[C@]3(C)C[C@H](O)[C@@H]12
InChIInChI=1S/C15H22O4/c1-8-11-10(17)6-15(2)5-3-4-9(7-16)12(15)13(11)19-14(8)18/h7-13,17H,3-6H2,1-2H3/t8-,9?,10-,11+,12?,13-,15+/m0/s1
InChIKeyMQRHMIQHZYPICC-NCDUMZGTSA-N
XLogP1.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3aR,4S,5aR,9R,9bR)-4-hydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4S,5aR,9R,9bR)-4-hydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde?
The IUPAC name of (3S,3aR,4S,5aR,9R,9bR)-4-hydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde (CID 44567330) is (3S,3aR,4S,5aR,9R,9bR)-4-hydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde.
What is the SMILES notation for (3S,3aR,4S,5aR,9R,9bR)-4-hydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde?
The canonical SMILES for (3S,3aR,4S,5aR,9R,9bR)-4-hydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde is C[C@@H]1C(=O)O[C@@H]2C3C(C=O)CCC[C@]3(C)C[C@H](O)[C@@H]12.
What is the InChIKey of (3S,3aR,4S,5aR,9R,9bR)-4-hydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde?
The InChIKey is MQRHMIQHZYPICC-NCDUMZGTSA-N. The full InChI is InChI=1S/C15H22O4/c1-8-11-10(17)6-15(2)5-3-4-9(7-16)12(15)13(11)19-14(8)18/h7-13,17H,3-6H2,1-2H3/t8-,9?,10-,11+,12?,13-,15+/m0/s1.
What are the key properties of (3S,3aR,4S,5aR,9R,9bR)-4-hydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde?
(3S,3aR,4S,5aR,9R,9bR)-4-hydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde has a molecular weight of 266.34 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4S,5aR,9R,9bR)-4-hydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde is sourced from PubChem (CID 44567330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).