(4S,5R)-2,2-dimethyl-5-(trityloxymethyl)-5-[(E)-undec-1-enyl]-1,3-dioxolane-4-carbaldehyde

C37H46O4 — CID 101234906

IUPAC(4S,5R)-2,2-dimethyl-5-(trityloxymethyl)-5-[(E)-undec-1-enyl]-1,3-dioxolane-4-carbaldehyde
SMILESCCCCCCCCC/C=C/[C@]1(COC(c2ccccc2)(c2ccccc2)c2ccccc2)OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C37H46O4/c1-4-5-6-7-8-9-10-11-21-28-36(34(29-38)40-35(2,3)41-36)30-39-37(31-22-15-12-16-23-31,32-24-17-13-18-25-32)33-26-19-14-20-27-33/h12-29,34H,4-11,30H2,1-3H3/b28-21+/t34-,36-/m1/s1
InChIKeyXNMKPQSQNPWVLL-KDCDKVDHSA-N
MW554.77 g/mol
LogP8.78
Rot. Bonds16

About (4S,5R)-2,2-dimethyl-5-(trityloxymethyl)-5-[(E)-undec-1-enyl]-1,3-dioxolane-4-carbaldehyde

(4S,5R)-2,2-dimethyl-5-(trityloxymethyl)-5-[(E)-undec-1-enyl]-1,3-dioxolane-4-carbaldehyde (PubChem CID 101234906) has the molecular formula C37H46O4 and a molecular weight of 554.77 g/mol. Its IUPAC name is (4S,5R)-2,2-dimethyl-5-(trityloxymethyl)-5-[(E)-undec-1-enyl]-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4S,5R)-2,2-dimethyl-5-(trityloxymethyl)-5-[(E)-undec-1-enyl]-1,3-dioxolane-4-carbaldehyde
PubChem CID101234906
Molecular FormulaC37H46O4
Molecular Weight554.77 g/mol
Exact Mass554.34
IUPAC Name(4S,5R)-2,2-dimethyl-5-(trityloxymethyl)-5-[(E)-undec-1-enyl]-1,3-dioxolane-4-carbaldehyde
SMILESCCCCCCCCC/C=C/[C@]1(COC(c2ccccc2)(c2ccccc2)c2ccccc2)OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C37H46O4/c1-4-5-6-7-8-9-10-11-21-28-36(34(29-38)40-35(2,3)41-36)30-39-37(31-22-15-12-16-23-31,32-24-17-13-18-25-32)33-26-19-14-20-27-33/h12-29,34H,4-11,30H2,1-3H3/b28-21+/t34-,36-/m1/s1
InChIKeyXNMKPQSQNPWVLL-KDCDKVDHSA-N
XLogP8.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.77
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-[(4S,5S)-5-ethenyl-2,2-dimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-N-methylmethanimine oxide
CID 11419733
(1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tridec-1-enyl]-1,3-dioxolan-4-yl]-2-trityloxyethanol
CID 56954451
bis[(Z)-octadec-9-enoxy]-phenylmethanol
CID 87219212
(1R)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-trityloxyethanol
CID 140502477
(2-hydroxy-3-trityloxypropyl) octadec-9-enoate
CID 54480434
N-[(E,2S,3R)-3-hydroxy-1-trityloxydodec-4-en-2-yl]hexanamide
CID 10721521
3-dodec-1-enyl-3,4-diphenyloxolane-2,5-dione
CID 174736880
[1-(benzylamino)-3-trityloxypropan-2-yl] (Z)-octadec-9-enoate
CID 88860652
[3,4-bis[(Z)-octadec-9-enoxy]butoxy-diphenylmethyl]benzene
CID 100961937
1-hexadecoxy-3-trityloxypropan-2-one
CID 21299162
diethyl 2-[(3aR,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]propanedioate
CID 134917648
N-[7-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]hept-6-enyl]-2,2,2-trifluoroacetamide
CID 54555450

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2,2-dimethyl-5-(trityloxymethyl)-5-[(E)-undec-1-enyl]-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4S,5R)-2,2-dimethyl-5-(trityloxymethyl)-5-[(E)-undec-1-enyl]-1,3-dioxolane-4-carbaldehyde (CID 101234906) is (4S,5R)-2,2-dimethyl-5-(trityloxymethyl)-5-[(E)-undec-1-enyl]-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4S,5R)-2,2-dimethyl-5-(trityloxymethyl)-5-[(E)-undec-1-enyl]-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4S,5R)-2,2-dimethyl-5-(trityloxymethyl)-5-[(E)-undec-1-enyl]-1,3-dioxolane-4-carbaldehyde is CCCCCCCCC/C=C/[C@]1(COC(c2ccccc2)(c2ccccc2)c2ccccc2)OC(C)(C)O[C@@H]1C=O.
What is the InChIKey of (4S,5R)-2,2-dimethyl-5-(trityloxymethyl)-5-[(E)-undec-1-enyl]-1,3-dioxolane-4-carbaldehyde?
The InChIKey is XNMKPQSQNPWVLL-KDCDKVDHSA-N. The full InChI is InChI=1S/C37H46O4/c1-4-5-6-7-8-9-10-11-21-28-36(34(29-38)40-35(2,3)41-36)30-39-37(31-22-15-12-16-23-31,32-24-17-13-18-25-32)33-26-19-14-20-27-33/h12-29,34H,4-11,30H2,1-3H3/b28-21+/t34-,36-/m1/s1.
What are the key properties of (4S,5R)-2,2-dimethyl-5-(trityloxymethyl)-5-[(E)-undec-1-enyl]-1,3-dioxolane-4-carbaldehyde?
(4S,5R)-2,2-dimethyl-5-(trityloxymethyl)-5-[(E)-undec-1-enyl]-1,3-dioxolane-4-carbaldehyde has a molecular weight of 554.77 g/mol, XLogP of 8.78, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2,2-dimethyl-5-(trityloxymethyl)-5-[(E)-undec-1-enyl]-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 101234906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).