2-[(4aS,5S,6S,8aS)-2,2,5-trimethyl-6-[(2-methylpropan-2-yl)oxy]-4,4a,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-5-yl]acetaldehyde

C17H30O4 — CID 10968542

IUPAC2-[(4aS,5S,6S,8aS)-2,2,5-trimethyl-6-[(2-methylpropan-2-yl)oxy]-4,4a,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-5-yl]acetaldehyde
SMILESCC(C)(C)O[C@H]1CC[C@@H]2OC(C)(C)OC[C@@H]2[C@]1(C)CC=O
InChIInChI=1S/C17H30O4/c1-15(2,3)21-14-8-7-13-12(17(14,6)9-10-18)11-19-16(4,5)20-13/h10,12-14H,7-9,11H2,1-6H3/t12-,13-,14-,17-/m0/s1
InChIKeyHJVBGOWJELYJKR-WSMBLCCSSA-N
MW298.42 g/mol
LogP3.33
Rot. Bonds3

About 2-[(4aS,5S,6S,8aS)-2,2,5-trimethyl-6-[(2-methylpropan-2-yl)oxy]-4,4a,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-5-yl]acetaldehyde

2-[(4aS,5S,6S,8aS)-2,2,5-trimethyl-6-[(2-methylpropan-2-yl)oxy]-4,4a,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-5-yl]acetaldehyde (PubChem CID 10968542) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 2-[(4aS,5S,6S,8aS)-2,2,5-trimethyl-6-[(2-methylpropan-2-yl)oxy]-4,4a,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(4aS,5S,6S,8aS)-2,2,5-trimethyl-6-[(2-methylpropan-2-yl)oxy]-4,4a,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-5-yl]acetaldehyde
PubChem CID10968542
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name2-[(4aS,5S,6S,8aS)-2,2,5-trimethyl-6-[(2-methylpropan-2-yl)oxy]-4,4a,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-5-yl]acetaldehyde
SMILESCC(C)(C)O[C@H]1CC[C@@H]2OC(C)(C)OC[C@@H]2[C@]1(C)CC=O
InChIInChI=1S/C17H30O4/c1-15(2,3)21-14-8-7-13-12(17(14,6)9-10-18)11-19-16(4,5)20-13/h10,12-14H,7-9,11H2,1-6H3/t12-,13-,14-,17-/m0/s1
InChIKeyHJVBGOWJELYJKR-WSMBLCCSSA-N
XLogP3.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,5S,6S,8aS)-2,2,5-trimethyl-6-[(2-methylpropan-2-yl)oxy]-4,4a,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-5-yl]acetaldehyde?
The IUPAC name of 2-[(4aS,5S,6S,8aS)-2,2,5-trimethyl-6-[(2-methylpropan-2-yl)oxy]-4,4a,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-5-yl]acetaldehyde (CID 10968542) is 2-[(4aS,5S,6S,8aS)-2,2,5-trimethyl-6-[(2-methylpropan-2-yl)oxy]-4,4a,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-5-yl]acetaldehyde.
What is the SMILES notation for 2-[(4aS,5S,6S,8aS)-2,2,5-trimethyl-6-[(2-methylpropan-2-yl)oxy]-4,4a,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-5-yl]acetaldehyde?
The canonical SMILES for 2-[(4aS,5S,6S,8aS)-2,2,5-trimethyl-6-[(2-methylpropan-2-yl)oxy]-4,4a,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-5-yl]acetaldehyde is CC(C)(C)O[C@H]1CC[C@@H]2OC(C)(C)OC[C@@H]2[C@]1(C)CC=O.
What is the InChIKey of 2-[(4aS,5S,6S,8aS)-2,2,5-trimethyl-6-[(2-methylpropan-2-yl)oxy]-4,4a,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-5-yl]acetaldehyde?
The InChIKey is HJVBGOWJELYJKR-WSMBLCCSSA-N. The full InChI is InChI=1S/C17H30O4/c1-15(2,3)21-14-8-7-13-12(17(14,6)9-10-18)11-19-16(4,5)20-13/h10,12-14H,7-9,11H2,1-6H3/t12-,13-,14-,17-/m0/s1.
What are the key properties of 2-[(4aS,5S,6S,8aS)-2,2,5-trimethyl-6-[(2-methylpropan-2-yl)oxy]-4,4a,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-5-yl]acetaldehyde?
2-[(4aS,5S,6S,8aS)-2,2,5-trimethyl-6-[(2-methylpropan-2-yl)oxy]-4,4a,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-5-yl]acetaldehyde has a molecular weight of 298.42 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,5S,6S,8aS)-2,2,5-trimethyl-6-[(2-methylpropan-2-yl)oxy]-4,4a,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-5-yl]acetaldehyde is sourced from PubChem (CID 10968542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).