[2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-phenylmethoxymethanol

C48H79NO4 — CID 134314271

IUPAC[2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-phenylmethoxymethanol
SMILESCCCCC/C=C\C/C=C\CCCCCCCC1OC2(CCN(C(O)OCc3ccccc3)C2)OC1CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C48H79NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-45-46(39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)53-48(52-45)40-41-49(43-48)47(50)51-42-44-36-32-31-33-37-44/h11-14,17-20,31-33,36-37,45-47,50H,3-10,15-16,21-30,34-35,38-43H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyRMGUAWLIJZCQGE-MAZCIEHSSA-N
MW734.16 g/mol
LogP13.29
Rot. Bonds32

About [2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-phenylmethoxymethanol

[2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-phenylmethoxymethanol (PubChem CID 134314271) has the molecular formula C48H79NO4 and a molecular weight of 734.16 g/mol. Its IUPAC name is [2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-phenylmethoxymethanol.

Molecular Properties

Compound Name[2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-phenylmethoxymethanol
PubChem CID134314271
Molecular FormulaC48H79NO4
Molecular Weight734.16 g/mol
Exact Mass733.60
IUPAC Name[2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-phenylmethoxymethanol
SMILESCCCCC/C=C\C/C=C\CCCCCCCC1OC2(CCN(C(O)OCc3ccccc3)C2)OC1CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C48H79NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-45-46(39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)53-48(52-45)40-41-49(43-48)47(50)51-42-44-36-32-31-33-37-44/h11-14,17-20,31-33,36-37,45-47,50H,3-10,15-16,21-30,34-35,38-43H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyRMGUAWLIJZCQGE-MAZCIEHSSA-N
XLogP13.29
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.16
LogP ≤ 513.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-phenylmethoxymethanol?
The IUPAC name of [2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-phenylmethoxymethanol (CID 134314271) is [2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-phenylmethoxymethanol.
What is the SMILES notation for [2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-phenylmethoxymethanol?
The canonical SMILES for [2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-phenylmethoxymethanol is CCCCC/C=C\C/C=C\CCCCCCCC1OC2(CCN(C(O)OCc3ccccc3)C2)OC1CCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of [2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-phenylmethoxymethanol?
The InChIKey is RMGUAWLIJZCQGE-MAZCIEHSSA-N. The full InChI is InChI=1S/C48H79NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-45-46(39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)53-48(52-45)40-41-49(43-48)47(50)51-42-44-36-32-31-33-37-44/h11-14,17-20,31-33,36-37,45-47,50H,3-10,15-16,21-30,34-35,38-43H2,1-2H3/b13-11-,14-12-,19-17-,20-18-.
What are the key properties of [2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-phenylmethoxymethanol?
[2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-phenylmethoxymethanol has a molecular weight of 734.16 g/mol, XLogP of 13.29, 32 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-phenylmethoxymethanol is sourced from PubChem (CID 134314271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).