2-[(4R,5R)-5-[(2R)-7-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-5-oxoheptan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde

C25H42O6 — CID 72701101

IUPAC2-[(4R,5R)-5-[(2R)-7-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-5-oxoheptan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
SMILESC=CCCC[C@H]1C[C@H](CCC(=O)CC[C@@H](C)[C@H]2OC(C)(C)O[C@@H]2CC=O)OC(C)(C)O1
InChIInChI=1S/C25H42O6/c1-7-8-9-10-20-17-21(29-24(3,4)28-20)14-13-19(27)12-11-18(2)23-22(15-16-26)30-25(5,6)31-23/h7,16,18,20-23H,1,8-15,17H2,2-6H3/t18-,20+,21+,22-,23-/m1/s1
InChIKeyBXFJYHARJLENKR-YDXQKAQTSA-N
MW438.61 g/mol
LogP5.13
Rot. Bonds13

About 2-[(4R,5R)-5-[(2R)-7-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-5-oxoheptan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde

2-[(4R,5R)-5-[(2R)-7-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-5-oxoheptan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde (PubChem CID 72701101) has the molecular formula C25H42O6 and a molecular weight of 438.61 g/mol. Its IUPAC name is 2-[(4R,5R)-5-[(2R)-7-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-5-oxoheptan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(4R,5R)-5-[(2R)-7-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-5-oxoheptan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
PubChem CID72701101
Molecular FormulaC25H42O6
Molecular Weight438.61 g/mol
Exact Mass438.30
IUPAC Name2-[(4R,5R)-5-[(2R)-7-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-5-oxoheptan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
SMILESC=CCCC[C@H]1C[C@H](CCC(=O)CC[C@@H](C)[C@H]2OC(C)(C)O[C@@H]2CC=O)OC(C)(C)O1
InChIInChI=1S/C25H42O6/c1-7-8-9-10-20-17-21(29-24(3,4)28-20)14-13-19(27)12-11-18(2)23-22(15-16-26)30-25(5,6)31-23/h7,16,18,20-23H,1,8-15,17H2,2-6H3/t18-,20+,21+,22-,23-/m1/s1
InChIKeyBXFJYHARJLENKR-YDXQKAQTSA-N
XLogP5.13
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(5S)-4-(methoxymethoxy)-5-methyl-3-non-8-enyloxolan-2-one
CID 10062439
2-methyl-2-[(4R,5R,6S)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]propanal
CID 10967514
1-[(4aR,6R,7aR)-2,2,7,7-tetramethyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]-3-methylpent-4-en-2-one
CID 10978921
(2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanal
CID 11196452
(2S)-2-[(4S,6R)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]propanal
CID 53342619
(6R)-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-6-[(4R,5R)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-3-one
CID 72701390
2-methyl-2-[(4S,5S,6S)-2,2,5-trimethyl-6-[(2R)-pent-4-en-2-yl]-1,3-dioxan-4-yl]propanal
CID 101089780
2-methyl-2-[(4R,5R,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]propanal
CID 101089781
(2S)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanal
CID 135591838

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5R)-5-[(2R)-7-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-5-oxoheptan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
The IUPAC name of 2-[(4R,5R)-5-[(2R)-7-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-5-oxoheptan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde (CID 72701101) is 2-[(4R,5R)-5-[(2R)-7-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-5-oxoheptan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(4R,5R)-5-[(2R)-7-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-5-oxoheptan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
The canonical SMILES for 2-[(4R,5R)-5-[(2R)-7-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-5-oxoheptan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde is C=CCCC[C@H]1C[C@H](CCC(=O)CC[C@@H](C)[C@H]2OC(C)(C)O[C@@H]2CC=O)OC(C)(C)O1.
What is the InChIKey of 2-[(4R,5R)-5-[(2R)-7-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-5-oxoheptan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
The InChIKey is BXFJYHARJLENKR-YDXQKAQTSA-N. The full InChI is InChI=1S/C25H42O6/c1-7-8-9-10-20-17-21(29-24(3,4)28-20)14-13-19(27)12-11-18(2)23-22(15-16-26)30-25(5,6)31-23/h7,16,18,20-23H,1,8-15,17H2,2-6H3/t18-,20+,21+,22-,23-/m1/s1.
What are the key properties of 2-[(4R,5R)-5-[(2R)-7-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-5-oxoheptan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
2-[(4R,5R)-5-[(2R)-7-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-5-oxoheptan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde has a molecular weight of 438.61 g/mol, XLogP of 5.13, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,5R)-5-[(2R)-7-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-5-oxoheptan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde is sourced from PubChem (CID 72701101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).