(E)-4-azido-4-(2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-5-phenylmethoxypent-2-enal

C26H29N3O6 — CID 122217108

IUPAC(E)-4-azido-4-(2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-5-phenylmethoxypent-2-enal
SMILESCC1(C)OC2C(OCc3ccccc3)OC(C(/C=C/C=O)(COCc3ccccc3)N=[N+]=[N-])C2O1
InChIInChI=1S/C26H29N3O6/c1-25(2)34-21-22(35-25)24(32-17-20-12-7-4-8-13-20)33-23(21)26(28-29-27,14-9-15-30)18-31-16-19-10-5-3-6-11-19/h3-15,21-24H,16-18H2,1-2H3/b14-9+
InChIKeyADDWXXZZUZMNOM-NTEUORMPSA-N
MW479.53 g/mol
LogP4.47
Rot. Bonds11

About (E)-4-azido-4-(2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-5-phenylmethoxypent-2-enal

(E)-4-azido-4-(2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-5-phenylmethoxypent-2-enal (PubChem CID 122217108) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is (E)-4-azido-4-(2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-5-phenylmethoxypent-2-enal.

Molecular Properties

Compound Name(E)-4-azido-4-(2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-5-phenylmethoxypent-2-enal
PubChem CID122217108
Molecular FormulaC26H29N3O6
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Name(E)-4-azido-4-(2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-5-phenylmethoxypent-2-enal
SMILESCC1(C)OC2C(OCc3ccccc3)OC(C(/C=C/C=O)(COCc3ccccc3)N=[N+]=[N-])C2O1
InChIInChI=1S/C26H29N3O6/c1-25(2)34-21-22(35-25)24(32-17-20-12-7-4-8-13-20)33-23(21)26(28-29-27,14-9-15-30)18-31-16-19-10-5-3-6-11-19/h3-15,21-24H,16-18H2,1-2H3/b14-9+
InChIKeyADDWXXZZUZMNOM-NTEUORMPSA-N
XLogP4.47
TPSA111.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-azido-4-(2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-5-phenylmethoxypent-2-enal?
The IUPAC name of (E)-4-azido-4-(2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-5-phenylmethoxypent-2-enal (CID 122217108) is (E)-4-azido-4-(2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-5-phenylmethoxypent-2-enal.
What is the SMILES notation for (E)-4-azido-4-(2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-5-phenylmethoxypent-2-enal?
The canonical SMILES for (E)-4-azido-4-(2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-5-phenylmethoxypent-2-enal is CC1(C)OC2C(OCc3ccccc3)OC(C(/C=C/C=O)(COCc3ccccc3)N=[N+]=[N-])C2O1.
What is the InChIKey of (E)-4-azido-4-(2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-5-phenylmethoxypent-2-enal?
The InChIKey is ADDWXXZZUZMNOM-NTEUORMPSA-N. The full InChI is InChI=1S/C26H29N3O6/c1-25(2)34-21-22(35-25)24(32-17-20-12-7-4-8-13-20)33-23(21)26(28-29-27,14-9-15-30)18-31-16-19-10-5-3-6-11-19/h3-15,21-24H,16-18H2,1-2H3/b14-9+.
What are the key properties of (E)-4-azido-4-(2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-5-phenylmethoxypent-2-enal?
(E)-4-azido-4-(2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-5-phenylmethoxypent-2-enal has a molecular weight of 479.53 g/mol, XLogP of 4.47, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-azido-4-(2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-5-phenylmethoxypent-2-enal is sourced from PubChem (CID 122217108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).