(2S,4S,5R)-4,5-dihydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloctan-1-one

C17H33NO4 — CID 54273592

IUPAC(2S,4S,5R)-4,5-dihydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloctan-1-one
SMILESCC(C)C[C@@H](O)[C@@H](O)C[C@H](C(=O)N1CCC[C@H]1CO)C(C)C
InChIInChI=1S/C17H33NO4/c1-11(2)8-15(20)16(21)9-14(12(3)4)17(22)18-7-5-6-13(18)10-19/h11-16,19-21H,5-10H2,1-4H3/t13-,14-,15+,16-/m0/s1
InChIKeyRLVWDUGBZPRBFS-JONQDZQNSA-N
MW315.45 g/mol
LogP1.40
Rot. Bonds8

About (2S,4S,5R)-4,5-dihydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloctan-1-one

(2S,4S,5R)-4,5-dihydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloctan-1-one (PubChem CID 54273592) has the molecular formula C17H33NO4 and a molecular weight of 315.45 g/mol. Its IUPAC name is (2S,4S,5R)-4,5-dihydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloctan-1-one.

Molecular Properties

Compound Name(2S,4S,5R)-4,5-dihydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloctan-1-one
PubChem CID54273592
Molecular FormulaC17H33NO4
Molecular Weight315.45 g/mol
Exact Mass315.24
IUPAC Name(2S,4S,5R)-4,5-dihydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloctan-1-one
SMILESCC(C)C[C@@H](O)[C@@H](O)C[C@H](C(=O)N1CCC[C@H]1CO)C(C)C
InChIInChI=1S/C17H33NO4/c1-11(2)8-15(20)16(21)9-14(12(3)4)17(22)18-7-5-6-13(18)10-19/h11-16,19-21H,5-10H2,1-4H3/t13-,14-,15+,16-/m0/s1
InChIKeyRLVWDUGBZPRBFS-JONQDZQNSA-N
XLogP1.40
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-4,5-dihydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloctan-1-one?
The IUPAC name of (2S,4S,5R)-4,5-dihydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloctan-1-one (CID 54273592) is (2S,4S,5R)-4,5-dihydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloctan-1-one.
What is the SMILES notation for (2S,4S,5R)-4,5-dihydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloctan-1-one?
The canonical SMILES for (2S,4S,5R)-4,5-dihydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloctan-1-one is CC(C)C[C@@H](O)[C@@H](O)C[C@H](C(=O)N1CCC[C@H]1CO)C(C)C.
What is the InChIKey of (2S,4S,5R)-4,5-dihydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloctan-1-one?
The InChIKey is RLVWDUGBZPRBFS-JONQDZQNSA-N. The full InChI is InChI=1S/C17H33NO4/c1-11(2)8-15(20)16(21)9-14(12(3)4)17(22)18-7-5-6-13(18)10-19/h11-16,19-21H,5-10H2,1-4H3/t13-,14-,15+,16-/m0/s1.
What are the key properties of (2S,4S,5R)-4,5-dihydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloctan-1-one?
(2S,4S,5R)-4,5-dihydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloctan-1-one has a molecular weight of 315.45 g/mol, XLogP of 1.40, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-4,5-dihydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloctan-1-one is sourced from PubChem (CID 54273592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).