benzyl (2S,5S)-2-[(1R)-5-[(5R,7R)-1,6-dioxaspiro[4.5]decan-7-yl]-1-hydroxypentyl]-5-(phenylmethoxymethyl)-2,5-dihydropyrrole-1-carboxylate

C33H43NO6 — CID 11214976

IUPACbenzyl (2S,5S)-2-[(1R)-5-[(5R,7R)-1,6-dioxaspiro[4.5]decan-7-yl]-1-hydroxypentyl]-5-(phenylmethoxymethyl)-2,5-dihydropyrrole-1-carboxylate
SMILESO=C(OCc1ccccc1)N1[C@H](COCc2ccccc2)C=C[C@H]1[C@H](O)CCCC[C@@H]1CCC[C@]2(CCCO2)O1
InChIInChI=1S/C33H43NO6/c35-31(17-8-7-15-29-16-9-20-33(40-29)21-10-22-39-33)30-19-18-28(25-37-23-26-11-3-1-4-12-26)34(30)32(36)38-24-27-13-5-2-6-14-27/h1-6,11-14,18-19,28-31,35H,7-10,15-17,20-25H2/t28-,29+,30-,31+,33+/m0/s1
InChIKeyNWHNOAQYVOOXKQ-IUZJZQOCSA-N
MW549.71 g/mol
LogP6.15
Rot. Bonds12

About benzyl (2S,5S)-2-[(1R)-5-[(5R,7R)-1,6-dioxaspiro[4.5]decan-7-yl]-1-hydroxypentyl]-5-(phenylmethoxymethyl)-2,5-dihydropyrrole-1-carboxylate

benzyl (2S,5S)-2-[(1R)-5-[(5R,7R)-1,6-dioxaspiro[4.5]decan-7-yl]-1-hydroxypentyl]-5-(phenylmethoxymethyl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 11214976) has the molecular formula C33H43NO6 and a molecular weight of 549.71 g/mol. Its IUPAC name is benzyl (2S,5S)-2-[(1R)-5-[(5R,7R)-1,6-dioxaspiro[4.5]decan-7-yl]-1-hydroxypentyl]-5-(phenylmethoxymethyl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5S)-2-[(1R)-5-[(5R,7R)-1,6-dioxaspiro[4.5]decan-7-yl]-1-hydroxypentyl]-5-(phenylmethoxymethyl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID11214976
Molecular FormulaC33H43NO6
Molecular Weight549.71 g/mol
Exact Mass549.31
IUPAC Namebenzyl (2S,5S)-2-[(1R)-5-[(5R,7R)-1,6-dioxaspiro[4.5]decan-7-yl]-1-hydroxypentyl]-5-(phenylmethoxymethyl)-2,5-dihydropyrrole-1-carboxylate
SMILESO=C(OCc1ccccc1)N1[C@H](COCc2ccccc2)C=C[C@H]1[C@H](O)CCCC[C@@H]1CCC[C@]2(CCCO2)O1
InChIInChI=1S/C33H43NO6/c35-31(17-8-7-15-29-16-9-20-33(40-29)21-10-22-39-33)30-19-18-28(25-37-23-26-11-3-1-4-12-26)34(30)32(36)38-24-27-13-5-2-6-14-27/h1-6,11-14,18-19,28-31,35H,7-10,15-17,20-25H2/t28-,29+,30-,31+,33+/m0/s1
InChIKeyNWHNOAQYVOOXKQ-IUZJZQOCSA-N
XLogP6.15
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.71
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5S)-2-[(1R)-5-[(5R,7R)-1,6-dioxaspiro[4.5]decan-7-yl]-1-hydroxypentyl]-5-(phenylmethoxymethyl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of benzyl (2S,5S)-2-[(1R)-5-[(5R,7R)-1,6-dioxaspiro[4.5]decan-7-yl]-1-hydroxypentyl]-5-(phenylmethoxymethyl)-2,5-dihydropyrrole-1-carboxylate (CID 11214976) is benzyl (2S,5S)-2-[(1R)-5-[(5R,7R)-1,6-dioxaspiro[4.5]decan-7-yl]-1-hydroxypentyl]-5-(phenylmethoxymethyl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for benzyl (2S,5S)-2-[(1R)-5-[(5R,7R)-1,6-dioxaspiro[4.5]decan-7-yl]-1-hydroxypentyl]-5-(phenylmethoxymethyl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for benzyl (2S,5S)-2-[(1R)-5-[(5R,7R)-1,6-dioxaspiro[4.5]decan-7-yl]-1-hydroxypentyl]-5-(phenylmethoxymethyl)-2,5-dihydropyrrole-1-carboxylate is O=C(OCc1ccccc1)N1[C@H](COCc2ccccc2)C=C[C@H]1[C@H](O)CCCC[C@@H]1CCC[C@]2(CCCO2)O1.
What is the InChIKey of benzyl (2S,5S)-2-[(1R)-5-[(5R,7R)-1,6-dioxaspiro[4.5]decan-7-yl]-1-hydroxypentyl]-5-(phenylmethoxymethyl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is NWHNOAQYVOOXKQ-IUZJZQOCSA-N. The full InChI is InChI=1S/C33H43NO6/c35-31(17-8-7-15-29-16-9-20-33(40-29)21-10-22-39-33)30-19-18-28(25-37-23-26-11-3-1-4-12-26)34(30)32(36)38-24-27-13-5-2-6-14-27/h1-6,11-14,18-19,28-31,35H,7-10,15-17,20-25H2/t28-,29+,30-,31+,33+/m0/s1.
What are the key properties of benzyl (2S,5S)-2-[(1R)-5-[(5R,7R)-1,6-dioxaspiro[4.5]decan-7-yl]-1-hydroxypentyl]-5-(phenylmethoxymethyl)-2,5-dihydropyrrole-1-carboxylate?
benzyl (2S,5S)-2-[(1R)-5-[(5R,7R)-1,6-dioxaspiro[4.5]decan-7-yl]-1-hydroxypentyl]-5-(phenylmethoxymethyl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 549.71 g/mol, XLogP of 6.15, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5S)-2-[(1R)-5-[(5R,7R)-1,6-dioxaspiro[4.5]decan-7-yl]-1-hydroxypentyl]-5-(phenylmethoxymethyl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 11214976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).