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

C17H26O3 — CID 122367676

IUPAC(1R,4aS,8aS)-1-(1,3-dioxolan-2-yl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde
SMILESCC1(C)CCC[C@]2(C)[C@@H](C3OCCO3)C(C=O)=CC[C@@H]12
InChIInChI=1S/C17H26O3/c1-16(2)7-4-8-17(3)13(16)6-5-12(11-18)14(17)15-19-9-10-20-15/h5,11,13-15H,4,6-10H2,1-3H3/t13-,14+,17-/m0/s1
InChIKeyZPEXWGVFNADZHB-VBQJREDUSA-N
MW278.39 g/mol
LogP3.34
Rot. Bonds2

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

(1R,4aS,8aS)-1-(1,3-dioxolan-2-yl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde (PubChem CID 122367676) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (1R,4aS,8aS)-1-(1,3-dioxolan-2-yl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde.

Molecular Properties

Compound Name(1R,4aS,8aS)-1-(1,3-dioxolan-2-yl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde
PubChem CID122367676
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(1R,4aS,8aS)-1-(1,3-dioxolan-2-yl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde
SMILESCC1(C)CCC[C@]2(C)[C@@H](C3OCCO3)C(C=O)=CC[C@@H]12
InChIInChI=1S/C17H26O3/c1-16(2)7-4-8-17(3)13(16)6-5-12(11-18)14(17)15-19-9-10-20-15/h5,11,13-15H,4,6-10H2,1-3H3/t13-,14+,17-/m0/s1
InChIKeyZPEXWGVFNADZHB-VBQJREDUSA-N
XLogP3.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4aS,8aS)-1-(1,3-dioxolan-2-yl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde with MolForge

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Related Compounds

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CID 162936555
(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
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(2R,6aS,10aS,10bR)-2-[(E)-but-2-en-2-yl]-7,7,10a-trimethyl-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-4-one
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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,8aS)-1-(1,3-dioxolan-2-yl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde?
The IUPAC name of (1R,4aS,8aS)-1-(1,3-dioxolan-2-yl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde (CID 122367676) is (1R,4aS,8aS)-1-(1,3-dioxolan-2-yl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde.
What is the SMILES notation for (1R,4aS,8aS)-1-(1,3-dioxolan-2-yl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde?
The canonical SMILES for (1R,4aS,8aS)-1-(1,3-dioxolan-2-yl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde is CC1(C)CCC[C@]2(C)[C@@H](C3OCCO3)C(C=O)=CC[C@@H]12.
What is the InChIKey of (1R,4aS,8aS)-1-(1,3-dioxolan-2-yl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde?
The InChIKey is ZPEXWGVFNADZHB-VBQJREDUSA-N. The full InChI is InChI=1S/C17H26O3/c1-16(2)7-4-8-17(3)13(16)6-5-12(11-18)14(17)15-19-9-10-20-15/h5,11,13-15H,4,6-10H2,1-3H3/t13-,14+,17-/m0/s1.
What are the key properties of (1R,4aS,8aS)-1-(1,3-dioxolan-2-yl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde?
(1R,4aS,8aS)-1-(1,3-dioxolan-2-yl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde has a molecular weight of 278.39 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,8aS)-1-(1,3-dioxolan-2-yl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde is sourced from PubChem (CID 122367676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).