(1S,2R,7S,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-1,2,7-triol

C10H19NO3 — CID 132605247

IUPAC(1S,2R,7S,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-1,2,7-triol
SMILESCC1(C)C[C@@H](O)C[C@H]2[C@H](O)[C@H](O)CN21
InChIInChI=1S/C10H19NO3/c1-10(2)4-6(12)3-7-9(14)8(13)5-11(7)10/h6-9,12-14H,3-5H2,1-2H3/t6-,7-,8+,9-/m0/s1
InChIKeyANFXJHMBDTTYHV-MAUMQABQSA-N
MW201.27 g/mol
LogP-0.67
Rot. Bonds

About (1S,2R,7S,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-1,2,7-triol

(1S,2R,7S,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-1,2,7-triol (PubChem CID 132605247) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is (1S,2R,7S,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-1,2,7-triol.

Molecular Properties

Compound Name(1S,2R,7S,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-1,2,7-triol
PubChem CID132605247
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name(1S,2R,7S,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-1,2,7-triol
SMILESCC1(C)C[C@@H](O)C[C@H]2[C@H](O)[C@H](O)CN21
InChIInChI=1S/C10H19NO3/c1-10(2)4-6(12)3-7-9(14)8(13)5-11(7)10/h6-9,12-14H,3-5H2,1-2H3/t6-,7-,8+,9-/m0/s1
InChIKeyANFXJHMBDTTYHV-MAUMQABQSA-N
XLogP-0.67
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,7S,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-1,2,7-triol?
The IUPAC name of (1S,2R,7S,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-1,2,7-triol (CID 132605247) is (1S,2R,7S,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-1,2,7-triol.
What is the SMILES notation for (1S,2R,7S,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-1,2,7-triol?
The canonical SMILES for (1S,2R,7S,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-1,2,7-triol is CC1(C)C[C@@H](O)C[C@H]2[C@H](O)[C@H](O)CN21.
What is the InChIKey of (1S,2R,7S,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-1,2,7-triol?
The InChIKey is ANFXJHMBDTTYHV-MAUMQABQSA-N. The full InChI is InChI=1S/C10H19NO3/c1-10(2)4-6(12)3-7-9(14)8(13)5-11(7)10/h6-9,12-14H,3-5H2,1-2H3/t6-,7-,8+,9-/m0/s1.
What are the key properties of (1S,2R,7S,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-1,2,7-triol?
(1S,2R,7S,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-1,2,7-triol has a molecular weight of 201.27 g/mol, XLogP of -0.67, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7S,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-1,2,7-triol is sourced from PubChem (CID 132605247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).