1-[(2S,3S,4S,5S)-2,3,4,5-tetrabutoxycyclopentyl]pyrrole-2,5-dione

C25H43NO6 — CID 18439155

IUPAC1-[(2S,3S,4S,5S)-2,3,4,5-tetrabutoxycyclopentyl]pyrrole-2,5-dione
SMILESCCCCO[C@@H]1[C@@H](OCCCC)[C@@H](OCCCC)C(N2C(=O)C=CC2=O)[C@@H]1OCCCC
InChIInChI=1S/C25H43NO6/c1-5-9-15-29-22-21(26-19(27)13-14-20(26)28)23(30-16-10-6-2)25(32-18-12-8-4)24(22)31-17-11-7-3/h13-14,21-25H,5-12,15-18H2,1-4H3/t22-,23-,24-,25-/m0/s1
InChIKeyAQIYJLLZQQNHFL-QORCZRPOSA-N
MW453.62 g/mol
LogP4.03
Rot. Bonds17

About 1-[(2S,3S,4S,5S)-2,3,4,5-tetrabutoxycyclopentyl]pyrrole-2,5-dione

1-[(2S,3S,4S,5S)-2,3,4,5-tetrabutoxycyclopentyl]pyrrole-2,5-dione (PubChem CID 18439155) has the molecular formula C25H43NO6 and a molecular weight of 453.62 g/mol. Its IUPAC name is 1-[(2S,3S,4S,5S)-2,3,4,5-tetrabutoxycyclopentyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(2S,3S,4S,5S)-2,3,4,5-tetrabutoxycyclopentyl]pyrrole-2,5-dione
PubChem CID18439155
Molecular FormulaC25H43NO6
Molecular Weight453.62 g/mol
Exact Mass453.31
IUPAC Name1-[(2S,3S,4S,5S)-2,3,4,5-tetrabutoxycyclopentyl]pyrrole-2,5-dione
SMILESCCCCO[C@@H]1[C@@H](OCCCC)[C@@H](OCCCC)C(N2C(=O)C=CC2=O)[C@@H]1OCCCC
InChIInChI=1S/C25H43NO6/c1-5-9-15-29-22-21(26-19(27)13-14-20(26)28)23(30-16-10-6-2)25(32-18-12-8-4)24(22)31-17-11-7-3/h13-14,21-25H,5-12,15-18H2,1-4H3/t22-,23-,24-,25-/m0/s1
InChIKeyAQIYJLLZQQNHFL-QORCZRPOSA-N
XLogP4.03
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.62
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4S,5S)-2,3,4,5-tetrabutoxycyclopentyl]pyrrole-2,5-dione?
The IUPAC name of 1-[(2S,3S,4S,5S)-2,3,4,5-tetrabutoxycyclopentyl]pyrrole-2,5-dione (CID 18439155) is 1-[(2S,3S,4S,5S)-2,3,4,5-tetrabutoxycyclopentyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[(2S,3S,4S,5S)-2,3,4,5-tetrabutoxycyclopentyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[(2S,3S,4S,5S)-2,3,4,5-tetrabutoxycyclopentyl]pyrrole-2,5-dione is CCCCO[C@@H]1[C@@H](OCCCC)[C@@H](OCCCC)C(N2C(=O)C=CC2=O)[C@@H]1OCCCC.
What is the InChIKey of 1-[(2S,3S,4S,5S)-2,3,4,5-tetrabutoxycyclopentyl]pyrrole-2,5-dione?
The InChIKey is AQIYJLLZQQNHFL-QORCZRPOSA-N. The full InChI is InChI=1S/C25H43NO6/c1-5-9-15-29-22-21(26-19(27)13-14-20(26)28)23(30-16-10-6-2)25(32-18-12-8-4)24(22)31-17-11-7-3/h13-14,21-25H,5-12,15-18H2,1-4H3/t22-,23-,24-,25-/m0/s1.
What are the key properties of 1-[(2S,3S,4S,5S)-2,3,4,5-tetrabutoxycyclopentyl]pyrrole-2,5-dione?
1-[(2S,3S,4S,5S)-2,3,4,5-tetrabutoxycyclopentyl]pyrrole-2,5-dione has a molecular weight of 453.62 g/mol, XLogP of 4.03, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4S,5S)-2,3,4,5-tetrabutoxycyclopentyl]pyrrole-2,5-dione is sourced from PubChem (CID 18439155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).