(2R,3S,3aR,4R)-2,3,4-trihydroxy-1,2,3,3a,4,5,5a,6,8,8a-decahydrocyclopenta[e]indolizin-7-one

C11H17NO4 — CID 59125294

IUPAC(2R,3S,3aR,4R)-2,3,4-trihydroxy-1,2,3,3a,4,5,5a,6,8,8a-decahydrocyclopenta[e]indolizin-7-one
SMILESO=C1CC2C[C@@H](O)[C@@H]3[C@H](O)[C@H](O)CN3C2C1
InChIInChI=1S/C11H17NO4/c13-6-1-5-2-8(14)10-11(16)9(15)4-12(10)7(5)3-6/h5,7-11,14-16H,1-4H2/t5?,7?,8-,9-,10-,11-/m1/s1
InChIKeyDNFMKIUQTQPNAT-ZPTZDDCTSA-N
MW227.26 g/mol
LogP-1.50
Rot. Bonds

About (2R,3S,3aR,4R)-2,3,4-trihydroxy-1,2,3,3a,4,5,5a,6,8,8a-decahydrocyclopenta[e]indolizin-7-one

(2R,3S,3aR,4R)-2,3,4-trihydroxy-1,2,3,3a,4,5,5a,6,8,8a-decahydrocyclopenta[e]indolizin-7-one (PubChem CID 59125294) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (2R,3S,3aR,4R)-2,3,4-trihydroxy-1,2,3,3a,4,5,5a,6,8,8a-decahydrocyclopenta[e]indolizin-7-one.

Molecular Properties

Compound Name(2R,3S,3aR,4R)-2,3,4-trihydroxy-1,2,3,3a,4,5,5a,6,8,8a-decahydrocyclopenta[e]indolizin-7-one
PubChem CID59125294
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(2R,3S,3aR,4R)-2,3,4-trihydroxy-1,2,3,3a,4,5,5a,6,8,8a-decahydrocyclopenta[e]indolizin-7-one
SMILESO=C1CC2C[C@@H](O)[C@@H]3[C@H](O)[C@H](O)CN3C2C1
InChIInChI=1S/C11H17NO4/c13-6-1-5-2-8(14)10-11(16)9(15)4-12(10)7(5)3-6/h5,7-11,14-16H,1-4H2/t5?,7?,8-,9-,10-,11-/m1/s1
InChIKeyDNFMKIUQTQPNAT-ZPTZDDCTSA-N
XLogP-1.50
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-1.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3S,3aR,4R)-2,3,4-trihydroxy-1,2,3,3a,4,5,5a,6,8,8a-decahydrocyclopenta[e]indolizin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,3aR,4R)-2,3,4-trihydroxy-1,2,3,3a,4,5,5a,6,8,8a-decahydrocyclopenta[e]indolizin-7-one?
The IUPAC name of (2R,3S,3aR,4R)-2,3,4-trihydroxy-1,2,3,3a,4,5,5a,6,8,8a-decahydrocyclopenta[e]indolizin-7-one (CID 59125294) is (2R,3S,3aR,4R)-2,3,4-trihydroxy-1,2,3,3a,4,5,5a,6,8,8a-decahydrocyclopenta[e]indolizin-7-one.
What is the SMILES notation for (2R,3S,3aR,4R)-2,3,4-trihydroxy-1,2,3,3a,4,5,5a,6,8,8a-decahydrocyclopenta[e]indolizin-7-one?
The canonical SMILES for (2R,3S,3aR,4R)-2,3,4-trihydroxy-1,2,3,3a,4,5,5a,6,8,8a-decahydrocyclopenta[e]indolizin-7-one is O=C1CC2C[C@@H](O)[C@@H]3[C@H](O)[C@H](O)CN3C2C1.
What is the InChIKey of (2R,3S,3aR,4R)-2,3,4-trihydroxy-1,2,3,3a,4,5,5a,6,8,8a-decahydrocyclopenta[e]indolizin-7-one?
The InChIKey is DNFMKIUQTQPNAT-ZPTZDDCTSA-N. The full InChI is InChI=1S/C11H17NO4/c13-6-1-5-2-8(14)10-11(16)9(15)4-12(10)7(5)3-6/h5,7-11,14-16H,1-4H2/t5?,7?,8-,9-,10-,11-/m1/s1.
What are the key properties of (2R,3S,3aR,4R)-2,3,4-trihydroxy-1,2,3,3a,4,5,5a,6,8,8a-decahydrocyclopenta[e]indolizin-7-one?
(2R,3S,3aR,4R)-2,3,4-trihydroxy-1,2,3,3a,4,5,5a,6,8,8a-decahydrocyclopenta[e]indolizin-7-one has a molecular weight of 227.26 g/mol, XLogP of -1.50, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,3aR,4R)-2,3,4-trihydroxy-1,2,3,3a,4,5,5a,6,8,8a-decahydrocyclopenta[e]indolizin-7-one is sourced from PubChem (CID 59125294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).