(4S,6S)-6-[[(4S,6R)-6-(3-ethyl-5-methylheptyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde

C24H44O5 — CID 144843584

IUPAC(4S,6S)-6-[[(4S,6R)-6-(3-ethyl-5-methylheptyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
SMILESCCC(C)CC(CC)CC[C@@H]1C[C@@H](C[C@H]2C[C@@H](C=O)OC(C)(C)O2)OC(C)(C)O1
InChIInChI=1S/C24H44O5/c1-8-17(3)12-18(9-2)10-11-19-13-20(27-23(4,5)26-19)14-21-15-22(16-25)29-24(6,7)28-21/h16-22H,8-15H2,1-7H3/t17?,18?,19-,20+,21+,22+/m1/s1
InChIKeyICODSKSYTUKAJI-ALGREANFSA-N
MW412.61 g/mol
LogP5.64
Rot. Bonds10

About (4S,6S)-6-[[(4S,6R)-6-(3-ethyl-5-methylheptyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde

(4S,6S)-6-[[(4S,6R)-6-(3-ethyl-5-methylheptyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde (PubChem CID 144843584) has the molecular formula C24H44O5 and a molecular weight of 412.61 g/mol. Its IUPAC name is (4S,6S)-6-[[(4S,6R)-6-(3-ethyl-5-methylheptyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde.

Molecular Properties

Compound Name(4S,6S)-6-[[(4S,6R)-6-(3-ethyl-5-methylheptyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
PubChem CID144843584
Molecular FormulaC24H44O5
Molecular Weight412.61 g/mol
Exact Mass412.32
IUPAC Name(4S,6S)-6-[[(4S,6R)-6-(3-ethyl-5-methylheptyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
SMILESCCC(C)CC(CC)CC[C@@H]1C[C@@H](C[C@H]2C[C@@H](C=O)OC(C)(C)O2)OC(C)(C)O1
InChIInChI=1S/C24H44O5/c1-8-17(3)12-18(9-2)10-11-19-13-20(27-23(4,5)26-19)14-21-15-22(16-25)29-24(6,7)28-21/h16-22H,8-15H2,1-7H3/t17?,18?,19-,20+,21+,22+/m1/s1
InChIKeyICODSKSYTUKAJI-ALGREANFSA-N
XLogP5.64
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S,6S)-6-[[(4S,6R)-6-(3-ethyl-5-methylheptyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde with MolForge

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Related Compounds

[(2S,4S,6R)-6-[(2S)-2,4-dihydroxybutyl]-2-[[(2S,6R)-6-formyl-4,4-dimethoxyoxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate
CID 139249807
3-[(2S,3R,4S,5R,6R)-6-methoxy-4-(methoxymethoxy)-3,5-dimethyloxan-2-yl]propanal
CID 11821346
2-[4-[Tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-11-yl]acetaldehyde
CID 21246038
3-[6-Methoxy-4-(methoxymethoxy)-3,5-dimethyloxan-2-yl]propanal
CID 21923417
1,3-bis[(4R,6R)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]propan-1-one
CID 58468453
3-[(2S,3S,4S,5R,6R)-6-methoxy-4-(methoxymethoxy)-3,5-dimethyloxan-2-yl]propanal
CID 87287016
6-[2-(2-Hydroxypropan-2-yloxy)-7,9-dimethylundecyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
CID 123291310
(4R)-4-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]pentanal
CID 10451559
(2S)-2-methoxy-3-[(2S,5R,6S)-6-methoxy-5-methyloxan-2-yl]propanal
CID 10560666
(2R)-2-ethyl-4-[(2S,3S,6R,8S,9S,10R,11R)-10-hydroxy-2-[(2R)-2-hydroxypropyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]butanal
CID 10809191
2-[(4aR,5R,7R,8aS)-7-formyl-2,2,4a-trimethyl-5,7,8,8a-tetrahydro-4H-pyrano[4,3-d][1,3]dioxin-5-yl]ethyl 2,2-dimethylpropanoate
CID 10871603
1-[(2S,3R,4R,5S,6S,8R,9R,10R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,9-trimethyl-8-propan-2-yl-1,7-dioxaspiro[5.5]undecan-2-yl]ethanone
CID 11017019

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-6-[[(4S,6R)-6-(3-ethyl-5-methylheptyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde?
The IUPAC name of (4S,6S)-6-[[(4S,6R)-6-(3-ethyl-5-methylheptyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde (CID 144843584) is (4S,6S)-6-[[(4S,6R)-6-(3-ethyl-5-methylheptyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde.
What is the SMILES notation for (4S,6S)-6-[[(4S,6R)-6-(3-ethyl-5-methylheptyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde?
The canonical SMILES for (4S,6S)-6-[[(4S,6R)-6-(3-ethyl-5-methylheptyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde is CCC(C)CC(CC)CC[C@@H]1C[C@@H](C[C@H]2C[C@@H](C=O)OC(C)(C)O2)OC(C)(C)O1.
What is the InChIKey of (4S,6S)-6-[[(4S,6R)-6-(3-ethyl-5-methylheptyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde?
The InChIKey is ICODSKSYTUKAJI-ALGREANFSA-N. The full InChI is InChI=1S/C24H44O5/c1-8-17(3)12-18(9-2)10-11-19-13-20(27-23(4,5)26-19)14-21-15-22(16-25)29-24(6,7)28-21/h16-22H,8-15H2,1-7H3/t17?,18?,19-,20+,21+,22+/m1/s1.
What are the key properties of (4S,6S)-6-[[(4S,6R)-6-(3-ethyl-5-methylheptyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde?
(4S,6S)-6-[[(4S,6R)-6-(3-ethyl-5-methylheptyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde has a molecular weight of 412.61 g/mol, XLogP of 5.64, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-6-[[(4S,6R)-6-(3-ethyl-5-methylheptyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde is sourced from PubChem (CID 144843584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).