(1R,8aS)-5,5,8a-trimethyl-2-methylidene-3-oxo-1,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde

C15H22O2 — CID 10263444

IUPAC(1R,8aS)-5,5,8a-trimethyl-2-methylidene-3-oxo-1,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde
SMILESC=C1C(=O)CC2C(C)(C)CCC[C@]2(C)[C@H]1C=O
InChIInChI=1S/C15H22O2/c1-10-11(9-16)15(4)7-5-6-14(2,3)13(15)8-12(10)17/h9,11,13H,1,5-8H2,2-4H3/t11-,13?,15+/m0/s1
InChIKeyUFSREDIJTQBLNL-LKVSRFHLSA-N
MW234.34 g/mol
LogP3.16
Rot. Bonds1

About (1R,8aS)-5,5,8a-trimethyl-2-methylidene-3-oxo-1,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde

(1R,8aS)-5,5,8a-trimethyl-2-methylidene-3-oxo-1,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde (PubChem CID 10263444) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1R,8aS)-5,5,8a-trimethyl-2-methylidene-3-oxo-1,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name(1R,8aS)-5,5,8a-trimethyl-2-methylidene-3-oxo-1,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde
PubChem CID10263444
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1R,8aS)-5,5,8a-trimethyl-2-methylidene-3-oxo-1,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde
SMILESC=C1C(=O)CC2C(C)(C)CCC[C@]2(C)[C@H]1C=O
InChIInChI=1S/C15H22O2/c1-10-11(9-16)15(4)7-5-6-14(2,3)13(15)8-12(10)17/h9,11,13H,1,5-8H2,2-4H3/t11-,13?,15+/m0/s1
InChIKeyUFSREDIJTQBLNL-LKVSRFHLSA-N
XLogP3.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1S,3aR,7aS)-4,4,7a-trimethyl-2-methylidene-1,3,3a,5,6,7-hexahydroinden-1-ol
CID 130977926
(E)-3-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-2-enal
CID 162934591
(1S,4aS,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carbaldehyde
CID 11709047
(4aR,4bS,7S,8aS,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthren-9-one
CID 102214641
(4bS,10aR)-4b,8,8,10a-tetramethyl-1-methylidene-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
CID 135049419
(4aR,4bR,7S,10aS)-7-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one
CID 102251005
methyl (1S,4aS,5S,8aR)-5-formyl-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 12967025
(1R,8aS)-5,5,8a-trimethyl-2-[(E)-2-methyl-3-oxobut-1-enyl]-1,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde
CID 159173672
(8aS)-5,5,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-2-one
CID 10703503
(1R,4aS,4bR,6aR,10aS,10bS,12aS)-4b,7,7,10a,12a-pentamethyl-12-oxo-4,4a,5,6,6a,8,9,10,10b,11-decahydro-1H-chrysene-1,2-dicarbaldehyde
CID 163013359
(1S,4S,9S,10R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 68662989
[(1R,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methyl acetate
CID 11065785

Frequently Asked Questions

What is the IUPAC name of (1R,8aS)-5,5,8a-trimethyl-2-methylidene-3-oxo-1,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde?
The IUPAC name of (1R,8aS)-5,5,8a-trimethyl-2-methylidene-3-oxo-1,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde (CID 10263444) is (1R,8aS)-5,5,8a-trimethyl-2-methylidene-3-oxo-1,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde.
What is the SMILES notation for (1R,8aS)-5,5,8a-trimethyl-2-methylidene-3-oxo-1,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde?
The canonical SMILES for (1R,8aS)-5,5,8a-trimethyl-2-methylidene-3-oxo-1,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde is C=C1C(=O)CC2C(C)(C)CCC[C@]2(C)[C@H]1C=O.
What is the InChIKey of (1R,8aS)-5,5,8a-trimethyl-2-methylidene-3-oxo-1,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde?
The InChIKey is UFSREDIJTQBLNL-LKVSRFHLSA-N. The full InChI is InChI=1S/C15H22O2/c1-10-11(9-16)15(4)7-5-6-14(2,3)13(15)8-12(10)17/h9,11,13H,1,5-8H2,2-4H3/t11-,13?,15+/m0/s1.
What are the key properties of (1R,8aS)-5,5,8a-trimethyl-2-methylidene-3-oxo-1,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde?
(1R,8aS)-5,5,8a-trimethyl-2-methylidene-3-oxo-1,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde has a molecular weight of 234.34 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8aS)-5,5,8a-trimethyl-2-methylidene-3-oxo-1,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde is sourced from PubChem (CID 10263444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).