[(1R,2R,4aS,5R,8aR)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 2-aminoacetate

C22H33NO5 — CID 101127099

IUPAC[(1R,2R,4aS,5R,8aR)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 2-aminoacetate
SMILESC=C1CC[C@H]2[C@](C)(CO)[C@H](OC(=O)CN)CC[C@@]2(C)[C@@H]1CCC1=CCOC1=O
InChIInChI=1S/C22H33NO5/c1-14-4-7-17-21(2,16(14)6-5-15-9-11-27-20(15)26)10-8-18(22(17,3)13-24)28-19(25)12-23/h9,16-18,24H,1,4-8,10-13,23H2,2-3H3/t16-,17-,18-,21+,22+/m1/s1
InChIKeyCUJPKVPXXLOMAA-KYRJBTROSA-N
MW391.51 g/mol
LogP2.50
Rot. Bonds6

About [(1R,2R,4aS,5R,8aR)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 2-aminoacetate

[(1R,2R,4aS,5R,8aR)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 2-aminoacetate (PubChem CID 101127099) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is [(1R,2R,4aS,5R,8aR)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 2-aminoacetate.

Molecular Properties

Compound Name[(1R,2R,4aS,5R,8aR)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 2-aminoacetate
PubChem CID101127099
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name[(1R,2R,4aS,5R,8aR)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 2-aminoacetate
SMILESC=C1CC[C@H]2[C@](C)(CO)[C@H](OC(=O)CN)CC[C@@]2(C)[C@@H]1CCC1=CCOC1=O
InChIInChI=1S/C22H33NO5/c1-14-4-7-17-21(2,16(14)6-5-15-9-11-27-20(15)26)10-8-18(22(17,3)13-24)28-19(25)12-23/h9,16-18,24H,1,4-8,10-13,23H2,2-3H3/t16-,17-,18-,21+,22+/m1/s1
InChIKeyCUJPKVPXXLOMAA-KYRJBTROSA-N
XLogP2.50
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2R,4aS,5R,8aR)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 2-aminoacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4aS,5R,8aR)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 2-aminoacetate?
The IUPAC name of [(1R,2R,4aS,5R,8aR)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 2-aminoacetate (CID 101127099) is [(1R,2R,4aS,5R,8aR)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 2-aminoacetate.
What is the SMILES notation for [(1R,2R,4aS,5R,8aR)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 2-aminoacetate?
The canonical SMILES for [(1R,2R,4aS,5R,8aR)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 2-aminoacetate is C=C1CC[C@H]2[C@](C)(CO)[C@H](OC(=O)CN)CC[C@@]2(C)[C@@H]1CCC1=CCOC1=O.
What is the InChIKey of [(1R,2R,4aS,5R,8aR)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 2-aminoacetate?
The InChIKey is CUJPKVPXXLOMAA-KYRJBTROSA-N. The full InChI is InChI=1S/C22H33NO5/c1-14-4-7-17-21(2,16(14)6-5-15-9-11-27-20(15)26)10-8-18(22(17,3)13-24)28-19(25)12-23/h9,16-18,24H,1,4-8,10-13,23H2,2-3H3/t16-,17-,18-,21+,22+/m1/s1.
What are the key properties of [(1R,2R,4aS,5R,8aR)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 2-aminoacetate?
[(1R,2R,4aS,5R,8aR)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 2-aminoacetate has a molecular weight of 391.51 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4aS,5R,8aR)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 2-aminoacetate is sourced from PubChem (CID 101127099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).