(4aS,5R,8R,8aS)-8-methoxy-5,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde

C14H20O3 — CID 10889912

IUPAC(4aS,5R,8R,8aS)-8-methoxy-5,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde
SMILESCO[C@@H]1CC[C@@H](C)[C@@H]2CC(=O)C(C=O)=C[C@@]12C
InChIInChI=1S/C14H20O3/c1-9-4-5-13(17-3)14(2)7-10(8-15)12(16)6-11(9)14/h7-9,11,13H,4-6H2,1-3H3/t9-,11+,13-,14-/m1/s1
InChIKeyHNODTGBTLVSRJI-QEGRKFQGSA-N
MW236.31 g/mol
LogP2.15
Rot. Bonds2

About (4aS,5R,8R,8aS)-8-methoxy-5,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde

(4aS,5R,8R,8aS)-8-methoxy-5,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde (PubChem CID 10889912) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (4aS,5R,8R,8aS)-8-methoxy-5,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde.

Molecular Properties

Compound Name(4aS,5R,8R,8aS)-8-methoxy-5,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde
PubChem CID10889912
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(4aS,5R,8R,8aS)-8-methoxy-5,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde
SMILESCO[C@@H]1CC[C@@H](C)[C@@H]2CC(=O)C(C=O)=C[C@@]12C
InChIInChI=1S/C14H20O3/c1-9-4-5-13(17-3)14(2)7-10(8-15)12(16)6-11(9)14/h7-9,11,13H,4-6H2,1-3H3/t9-,11+,13-,14-/m1/s1
InChIKeyHNODTGBTLVSRJI-QEGRKFQGSA-N
XLogP2.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,8R,8aS)-8-methoxy-5,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde?
The IUPAC name of (4aS,5R,8R,8aS)-8-methoxy-5,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde (CID 10889912) is (4aS,5R,8R,8aS)-8-methoxy-5,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde.
What is the SMILES notation for (4aS,5R,8R,8aS)-8-methoxy-5,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde?
The canonical SMILES for (4aS,5R,8R,8aS)-8-methoxy-5,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde is CO[C@@H]1CC[C@@H](C)[C@@H]2CC(=O)C(C=O)=C[C@@]12C.
What is the InChIKey of (4aS,5R,8R,8aS)-8-methoxy-5,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde?
The InChIKey is HNODTGBTLVSRJI-QEGRKFQGSA-N. The full InChI is InChI=1S/C14H20O3/c1-9-4-5-13(17-3)14(2)7-10(8-15)12(16)6-11(9)14/h7-9,11,13H,4-6H2,1-3H3/t9-,11+,13-,14-/m1/s1.
What are the key properties of (4aS,5R,8R,8aS)-8-methoxy-5,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde?
(4aS,5R,8R,8aS)-8-methoxy-5,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde has a molecular weight of 236.31 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,8R,8aS)-8-methoxy-5,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde is sourced from PubChem (CID 10889912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).