2-[(4aS,6R,8aR)-5-benzyl-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-yl]acetaldehyde

C18H25NO3 — CID 10733251

IUPAC2-[(4aS,6R,8aR)-5-benzyl-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-yl]acetaldehyde
SMILESCC1(C)OC[C@H]2[C@@H](CC[C@H](CC=O)N2Cc2ccccc2)O1
InChIInChI=1S/C18H25NO3/c1-18(2)21-13-16-17(22-18)9-8-15(10-11-20)19(16)12-14-6-4-3-5-7-14/h3-7,11,15-17H,8-10,12-13H2,1-2H3/t15-,16+,17-/m1/s1
InChIKeyDRDDZWVIGVEPSD-IXDOHACOSA-N
MW303.40 g/mol
LogP2.76
Rot. Bonds4

About 2-[(4aS,6R,8aR)-5-benzyl-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-yl]acetaldehyde

2-[(4aS,6R,8aR)-5-benzyl-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-yl]acetaldehyde (PubChem CID 10733251) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 2-[(4aS,6R,8aR)-5-benzyl-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(4aS,6R,8aR)-5-benzyl-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-yl]acetaldehyde
PubChem CID10733251
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name2-[(4aS,6R,8aR)-5-benzyl-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-yl]acetaldehyde
SMILESCC1(C)OC[C@H]2[C@@H](CC[C@H](CC=O)N2Cc2ccccc2)O1
InChIInChI=1S/C18H25NO3/c1-18(2)21-13-16-17(22-18)9-8-15(10-11-20)19(16)12-14-6-4-3-5-7-14/h3-7,11,15-17H,8-10,12-13H2,1-2H3/t15-,16+,17-/m1/s1
InChIKeyDRDDZWVIGVEPSD-IXDOHACOSA-N
XLogP2.76
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4aS,6R,8aR)-5-benzyl-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-yl]acetaldehyde with MolForge

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Related Compounds

benzyl (4aR,6S,8aS)-2,2-dimethyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
CID 71514369
methyl (2E)-2-[(4aS,8aR)-5-benzyl-2,2-dimethyl-4a,7,8,8a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyridin-6-ylidene]acetate
CID 10735265
(2R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydropyridin-4-one
CID 100967043
(3R,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyazetidin-2-one
CID 10912813
ethyl (E)-3-[1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridin-2-yl]prop-2-enoate
CID 138966865
(2R)-1-benzyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-2,5-dihydropyrrole
CID 101016406
2-benzyl-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-1,2-oxazolidin-5-one
CID 85300293
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoxazinane
CID 135011069
(3aS,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11831337
(3R)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]spiro[1,4,2-oxathiazolidine-5,2'-adamantane]
CID 132527426
[(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl] dimethyl phosphate
CID 102529006
2-(6-benzyl-1-ethyl-6-azabicyclo[3.2.0]heptan-7-yl)acetaldehyde
CID 130271857

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,6R,8aR)-5-benzyl-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-yl]acetaldehyde?
The IUPAC name of 2-[(4aS,6R,8aR)-5-benzyl-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-yl]acetaldehyde (CID 10733251) is 2-[(4aS,6R,8aR)-5-benzyl-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-yl]acetaldehyde.
What is the SMILES notation for 2-[(4aS,6R,8aR)-5-benzyl-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-yl]acetaldehyde?
The canonical SMILES for 2-[(4aS,6R,8aR)-5-benzyl-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-yl]acetaldehyde is CC1(C)OC[C@H]2[C@@H](CC[C@H](CC=O)N2Cc2ccccc2)O1.
What is the InChIKey of 2-[(4aS,6R,8aR)-5-benzyl-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-yl]acetaldehyde?
The InChIKey is DRDDZWVIGVEPSD-IXDOHACOSA-N. The full InChI is InChI=1S/C18H25NO3/c1-18(2)21-13-16-17(22-18)9-8-15(10-11-20)19(16)12-14-6-4-3-5-7-14/h3-7,11,15-17H,8-10,12-13H2,1-2H3/t15-,16+,17-/m1/s1.
What are the key properties of 2-[(4aS,6R,8aR)-5-benzyl-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-yl]acetaldehyde?
2-[(4aS,6R,8aR)-5-benzyl-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-yl]acetaldehyde has a molecular weight of 303.40 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,6R,8aR)-5-benzyl-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-yl]acetaldehyde is sourced from PubChem (CID 10733251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).