2-[(4aS,5R,8aR)-5-(acetyloxymethyl)-2-(4-acetyloxy-2-methylbut-2-enyl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetic acid

C24H36O6 — CID 156581987

IUPAC2-[(4aS,5R,8aR)-5-(acetyloxymethyl)-2-(4-acetyloxy-2-methylbut-2-enyl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetic acid
SMILESCC(=O)OCC=C(C)CC1=C(CC(=O)O)[C@]2(C)CCC[C@@](C)(COC(C)=O)[C@H]2CC1
InChIInChI=1S/C24H36O6/c1-16(9-12-29-17(2)25)13-19-7-8-21-23(4,15-30-18(3)26)10-6-11-24(21,5)20(19)14-22(27)28/h9,21H,6-8,10-15H2,1-5H3,(H,27,28)/t21-,23+,24+/m1/s1
InChIKeyPZPSBQQUTMPFKA-NHTMILBNSA-N
MW420.55 g/mol
LogP4.83
Rot. Bonds8

About 2-[(4aS,5R,8aR)-5-(acetyloxymethyl)-2-(4-acetyloxy-2-methylbut-2-enyl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetic acid

2-[(4aS,5R,8aR)-5-(acetyloxymethyl)-2-(4-acetyloxy-2-methylbut-2-enyl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetic acid (PubChem CID 156581987) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is 2-[(4aS,5R,8aR)-5-(acetyloxymethyl)-2-(4-acetyloxy-2-methylbut-2-enyl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4aS,5R,8aR)-5-(acetyloxymethyl)-2-(4-acetyloxy-2-methylbut-2-enyl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetic acid
PubChem CID156581987
Molecular FormulaC24H36O6
Molecular Weight420.55 g/mol
Exact Mass420.25
IUPAC Name2-[(4aS,5R,8aR)-5-(acetyloxymethyl)-2-(4-acetyloxy-2-methylbut-2-enyl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetic acid
SMILESCC(=O)OCC=C(C)CC1=C(CC(=O)O)[C@]2(C)CCC[C@@](C)(COC(C)=O)[C@H]2CC1
InChIInChI=1S/C24H36O6/c1-16(9-12-29-17(2)25)13-19-7-8-21-23(4,15-30-18(3)26)10-6-11-24(21,5)20(19)14-22(27)28/h9,21H,6-8,10-15H2,1-5H3,(H,27,28)/t21-,23+,24+/m1/s1
InChIKeyPZPSBQQUTMPFKA-NHTMILBNSA-N
XLogP4.83
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[(4aS,5R,8aR)-5-(acetyloxymethyl)-2-(4-acetyloxy-2-methylbut-2-enyl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetic acid?
The IUPAC name of 2-[(4aS,5R,8aR)-5-(acetyloxymethyl)-2-(4-acetyloxy-2-methylbut-2-enyl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetic acid (CID 156581987) is 2-[(4aS,5R,8aR)-5-(acetyloxymethyl)-2-(4-acetyloxy-2-methylbut-2-enyl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetic acid.
What is the SMILES notation for 2-[(4aS,5R,8aR)-5-(acetyloxymethyl)-2-(4-acetyloxy-2-methylbut-2-enyl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetic acid?
The canonical SMILES for 2-[(4aS,5R,8aR)-5-(acetyloxymethyl)-2-(4-acetyloxy-2-methylbut-2-enyl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetic acid is CC(=O)OCC=C(C)CC1=C(CC(=O)O)[C@]2(C)CCC[C@@](C)(COC(C)=O)[C@H]2CC1.
What is the InChIKey of 2-[(4aS,5R,8aR)-5-(acetyloxymethyl)-2-(4-acetyloxy-2-methylbut-2-enyl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetic acid?
The InChIKey is PZPSBQQUTMPFKA-NHTMILBNSA-N. The full InChI is InChI=1S/C24H36O6/c1-16(9-12-29-17(2)25)13-19-7-8-21-23(4,15-30-18(3)26)10-6-11-24(21,5)20(19)14-22(27)28/h9,21H,6-8,10-15H2,1-5H3,(H,27,28)/t21-,23+,24+/m1/s1.
What are the key properties of 2-[(4aS,5R,8aR)-5-(acetyloxymethyl)-2-(4-acetyloxy-2-methylbut-2-enyl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetic acid?
2-[(4aS,5R,8aR)-5-(acetyloxymethyl)-2-(4-acetyloxy-2-methylbut-2-enyl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetic acid has a molecular weight of 420.55 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,5R,8aR)-5-(acetyloxymethyl)-2-(4-acetyloxy-2-methylbut-2-enyl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetic acid is sourced from PubChem (CID 156581987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).