(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyl-2-(1H-pyrrol-2-yl)oxolan-2-ol

C22H39NO5 — CID 70928813

IUPAC(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyl-2-(1H-pyrrol-2-yl)oxolan-2-ol
SMILESCCCCOC[C@H]1OC(O)(c2ccc[nH]2)[C@](C)(OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C22H39NO5/c1-5-8-14-25-17-18-20(26-15-9-6-2)21(4,27-16-10-7-3)22(24,28-18)19-12-11-13-23-19/h11-13,18,20,23-24H,5-10,14-17H2,1-4H3/t18-,20-,21-,22?/m1/s1
InChIKeyLFDFIDUKUPFAMC-JQMRATEZSA-N
MW397.56 g/mol
LogP4.14
Rot. Bonds14

About (3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyl-2-(1H-pyrrol-2-yl)oxolan-2-ol

(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyl-2-(1H-pyrrol-2-yl)oxolan-2-ol (PubChem CID 70928813) has the molecular formula C22H39NO5 and a molecular weight of 397.56 g/mol. Its IUPAC name is (3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyl-2-(1H-pyrrol-2-yl)oxolan-2-ol.

Molecular Properties

Compound Name(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyl-2-(1H-pyrrol-2-yl)oxolan-2-ol
PubChem CID70928813
Molecular FormulaC22H39NO5
Molecular Weight397.56 g/mol
Exact Mass397.28
IUPAC Name(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyl-2-(1H-pyrrol-2-yl)oxolan-2-ol
SMILESCCCCOC[C@H]1OC(O)(c2ccc[nH]2)[C@](C)(OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C22H39NO5/c1-5-8-14-25-17-18-20(26-15-9-6-2)21(4,27-16-10-7-3)22(24,28-18)19-12-11-13-23-19/h11-13,18,20,23-24H,5-10,14-17H2,1-4H3/t18-,20-,21-,22?/m1/s1
InChIKeyLFDFIDUKUPFAMC-JQMRATEZSA-N
XLogP4.14
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyl-2-(1H-pyrrol-2-yl)oxolan-2-ol?
The IUPAC name of (3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyl-2-(1H-pyrrol-2-yl)oxolan-2-ol (CID 70928813) is (3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyl-2-(1H-pyrrol-2-yl)oxolan-2-ol.
What is the SMILES notation for (3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyl-2-(1H-pyrrol-2-yl)oxolan-2-ol?
The canonical SMILES for (3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyl-2-(1H-pyrrol-2-yl)oxolan-2-ol is CCCCOC[C@H]1OC(O)(c2ccc[nH]2)[C@](C)(OCCCC)[C@@H]1OCCCC.
What is the InChIKey of (3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyl-2-(1H-pyrrol-2-yl)oxolan-2-ol?
The InChIKey is LFDFIDUKUPFAMC-JQMRATEZSA-N. The full InChI is InChI=1S/C22H39NO5/c1-5-8-14-25-17-18-20(26-15-9-6-2)21(4,27-16-10-7-3)22(24,28-18)19-12-11-13-23-19/h11-13,18,20,23-24H,5-10,14-17H2,1-4H3/t18-,20-,21-,22?/m1/s1.
What are the key properties of (3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyl-2-(1H-pyrrol-2-yl)oxolan-2-ol?
(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyl-2-(1H-pyrrol-2-yl)oxolan-2-ol has a molecular weight of 397.56 g/mol, XLogP of 4.14, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyl-2-(1H-pyrrol-2-yl)oxolan-2-ol is sourced from PubChem (CID 70928813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).