(1R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalene-1-carbaldehyde

C15H22O3 — CID 53248405

IUPAC(1R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalene-1-carbaldehyde
SMILESCC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)C=O
InChIInChI=1S/C15H22O3/c1-10-8-11(17)12-13(2,3)6-5-7-14(12,4)15(10,18)9-16/h8-9,12,18H,5-7H2,1-4H3/t12-,14-,15+/m0/s1
InChIKeyAYWMCYRRZYTPMX-AEGPPILISA-N
MW250.34 g/mol
LogP2.28
Rot. Bonds1

About (1R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalene-1-carbaldehyde

(1R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalene-1-carbaldehyde (PubChem CID 53248405) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name(1R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalene-1-carbaldehyde
PubChem CID53248405
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalene-1-carbaldehyde
SMILESCC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)C=O
InChIInChI=1S/C15H22O3/c1-10-8-11(17)12-13(2,3)6-5-7-14(12,4)15(10,18)9-16/h8-9,12,18H,5-7H2,1-4H3/t12-,14-,15+/m0/s1
InChIKeyAYWMCYRRZYTPMX-AEGPPILISA-N
XLogP2.28
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalene-1-carbaldehyde?
The IUPAC name of (1R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalene-1-carbaldehyde (CID 53248405) is (1R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalene-1-carbaldehyde.
What is the SMILES notation for (1R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalene-1-carbaldehyde?
The canonical SMILES for (1R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalene-1-carbaldehyde is CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)C=O.
What is the InChIKey of (1R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalene-1-carbaldehyde?
The InChIKey is AYWMCYRRZYTPMX-AEGPPILISA-N. The full InChI is InChI=1S/C15H22O3/c1-10-8-11(17)12-13(2,3)6-5-7-14(12,4)15(10,18)9-16/h8-9,12,18H,5-7H2,1-4H3/t12-,14-,15+/m0/s1.
What are the key properties of (1R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalene-1-carbaldehyde?
(1R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalene-1-carbaldehyde has a molecular weight of 250.34 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalene-1-carbaldehyde is sourced from PubChem (CID 53248405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).