4-[2-[(4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-(1,2,4-triazol-1-ylmethyl)-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one

C22H31N3O4 — CID 127026675

IUPAC4-[2-[(4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-(1,2,4-triazol-1-ylmethyl)-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
SMILESC[C@@]1(CO)[C@H](O)CC[C@@]2(C)C(CCC3=CCOC3=O)=C(Cn3cncn3)CC[C@H]12
InChIInChI=1S/C22H31N3O4/c1-21-9-7-19(27)22(2,12-26)18(21)6-4-16(11-25-14-23-13-24-25)17(21)5-3-15-8-10-29-20(15)28/h8,13-14,18-19,26-27H,3-7,9-12H2,1-2H3/t18-,19+,21-,22-/m0/s1
InChIKeySQPNYXKJWFGEGA-MXNKGDRCSA-N
MW401.51 g/mol
LogP2.41
Rot. Bonds6

About 4-[2-[(4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-(1,2,4-triazol-1-ylmethyl)-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one

4-[2-[(4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-(1,2,4-triazol-1-ylmethyl)-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one (PubChem CID 127026675) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 4-[2-[(4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-(1,2,4-triazol-1-ylmethyl)-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[2-[(4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-(1,2,4-triazol-1-ylmethyl)-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
PubChem CID127026675
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name4-[2-[(4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-(1,2,4-triazol-1-ylmethyl)-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
SMILESC[C@@]1(CO)[C@H](O)CC[C@@]2(C)C(CCC3=CCOC3=O)=C(Cn3cncn3)CC[C@H]12
InChIInChI=1S/C22H31N3O4/c1-21-9-7-19(27)22(2,12-26)18(21)6-4-16(11-25-14-23-13-24-25)17(21)5-3-15-8-10-29-20(15)28/h8,13-14,18-19,26-27H,3-7,9-12H2,1-2H3/t18-,19+,21-,22-/m0/s1
InChIKeySQPNYXKJWFGEGA-MXNKGDRCSA-N
XLogP2.41
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-(1,2,4-triazol-1-ylmethyl)-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one?
The IUPAC name of 4-[2-[(4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-(1,2,4-triazol-1-ylmethyl)-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one (CID 127026675) is 4-[2-[(4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-(1,2,4-triazol-1-ylmethyl)-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one.
What is the SMILES notation for 4-[2-[(4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-(1,2,4-triazol-1-ylmethyl)-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one?
The canonical SMILES for 4-[2-[(4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-(1,2,4-triazol-1-ylmethyl)-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one is C[C@@]1(CO)[C@H](O)CC[C@@]2(C)C(CCC3=CCOC3=O)=C(Cn3cncn3)CC[C@H]12.
What is the InChIKey of 4-[2-[(4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-(1,2,4-triazol-1-ylmethyl)-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one?
The InChIKey is SQPNYXKJWFGEGA-MXNKGDRCSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-21-9-7-19(27)22(2,12-26)18(21)6-4-16(11-25-14-23-13-24-25)17(21)5-3-15-8-10-29-20(15)28/h8,13-14,18-19,26-27H,3-7,9-12H2,1-2H3/t18-,19+,21-,22-/m0/s1.
What are the key properties of 4-[2-[(4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-(1,2,4-triazol-1-ylmethyl)-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one?
4-[2-[(4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-(1,2,4-triazol-1-ylmethyl)-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one has a molecular weight of 401.51 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-(1,2,4-triazol-1-ylmethyl)-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one is sourced from PubChem (CID 127026675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).