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

C21H28O2S — CID 817081

IUPAC(4aS,8aS)-1-(benzenesulfinylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde
SMILESCC1(C)CCC[C@]2(C)C(CS(=O)c3ccccc3)=C(C=O)CC[C@@H]12
InChIInChI=1S/C21H28O2S/c1-20(2)12-7-13-21(3)18(16(14-22)10-11-19(20)21)15-24(23)17-8-5-4-6-9-17/h4-6,8-9,14,19H,7,10-13,15H2,1-3H3/t19-,21+,24?/m0/s1
InChIKeyBRLBABVJUBZFID-WXFOFVMLSA-N
MW344.52 g/mol
LogP4.92
Rot. Bonds4

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

(4aS,8aS)-1-(benzenesulfinylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde (PubChem CID 817081) has the molecular formula C21H28O2S and a molecular weight of 344.52 g/mol. Its IUPAC name is (4aS,8aS)-1-(benzenesulfinylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde.

Molecular Properties

Compound Name(4aS,8aS)-1-(benzenesulfinylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde
PubChem CID817081
Molecular FormulaC21H28O2S
Molecular Weight344.52 g/mol
Exact Mass344.18
IUPAC Name(4aS,8aS)-1-(benzenesulfinylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde
SMILESCC1(C)CCC[C@]2(C)C(CS(=O)c3ccccc3)=C(C=O)CC[C@@H]12
InChIInChI=1S/C21H28O2S/c1-20(2)12-7-13-21(3)18(16(14-22)10-11-19(20)21)15-24(23)17-8-5-4-6-9-17/h4-6,8-9,14,19H,7,10-13,15H2,1-3H3/t19-,21+,24?/m0/s1
InChIKeyBRLBABVJUBZFID-WXFOFVMLSA-N
XLogP4.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-1-(benzenesulfinylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde?
The IUPAC name of (4aS,8aS)-1-(benzenesulfinylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde (CID 817081) is (4aS,8aS)-1-(benzenesulfinylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde.
What is the SMILES notation for (4aS,8aS)-1-(benzenesulfinylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde?
The canonical SMILES for (4aS,8aS)-1-(benzenesulfinylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde is CC1(C)CCC[C@]2(C)C(CS(=O)c3ccccc3)=C(C=O)CC[C@@H]12.
What is the InChIKey of (4aS,8aS)-1-(benzenesulfinylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde?
The InChIKey is BRLBABVJUBZFID-WXFOFVMLSA-N. The full InChI is InChI=1S/C21H28O2S/c1-20(2)12-7-13-21(3)18(16(14-22)10-11-19(20)21)15-24(23)17-8-5-4-6-9-17/h4-6,8-9,14,19H,7,10-13,15H2,1-3H3/t19-,21+,24?/m0/s1.
What are the key properties of (4aS,8aS)-1-(benzenesulfinylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde?
(4aS,8aS)-1-(benzenesulfinylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde has a molecular weight of 344.52 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-1-(benzenesulfinylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde is sourced from PubChem (CID 817081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).