[(E)-5-[(1S,2R,4aR,5R,6R,7R,8aR)-5-acetyloxy-6,7-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate

C26H42O8 — CID 162923222

IUPAC[(E)-5-[(1S,2R,4aR,5R,6R,7R,8aR)-5-acetyloxy-6,7-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate
SMILESCC(=O)OC/C=C(\CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@@H](O)[C@]2(C)OC(C)=O)COC(C)=O
InChIInChI=1S/C26H42O8/c1-16-8-12-25(6)22(14-21(30)23(31)26(25,7)34-19(4)29)24(16,5)11-9-20(15-33-18(3)28)10-13-32-17(2)27/h10,16,21-23,30-31H,8-9,11-15H2,1-7H3/b20-10+/t16-,21-,22-,23-,24+,25-,26+/m1/s1
InChIKeyKWPQTKJGULBOOD-SZHMKOLHSA-N
MW482.61 g/mol
LogP3.33
Rot. Bonds8

About [(E)-5-[(1S,2R,4aR,5R,6R,7R,8aR)-5-acetyloxy-6,7-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate

[(E)-5-[(1S,2R,4aR,5R,6R,7R,8aR)-5-acetyloxy-6,7-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate (PubChem CID 162923222) has the molecular formula C26H42O8 and a molecular weight of 482.61 g/mol. Its IUPAC name is [(E)-5-[(1S,2R,4aR,5R,6R,7R,8aR)-5-acetyloxy-6,7-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-5-[(1S,2R,4aR,5R,6R,7R,8aR)-5-acetyloxy-6,7-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate
PubChem CID162923222
Molecular FormulaC26H42O8
Molecular Weight482.61 g/mol
Exact Mass482.29
IUPAC Name[(E)-5-[(1S,2R,4aR,5R,6R,7R,8aR)-5-acetyloxy-6,7-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate
SMILESCC(=O)OC/C=C(\CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@@H](O)[C@]2(C)OC(C)=O)COC(C)=O
InChIInChI=1S/C26H42O8/c1-16-8-12-25(6)22(14-21(30)23(31)26(25,7)34-19(4)29)24(16,5)11-9-20(15-33-18(3)28)10-13-32-17(2)27/h10,16,21-23,30-31H,8-9,11-15H2,1-7H3/b20-10+/t16-,21-,22-,23-,24+,25-,26+/m1/s1
InChIKeyKWPQTKJGULBOOD-SZHMKOLHSA-N
XLogP3.33
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(E)-5-[(1S,2R,4aR,5R,6R,7R,8aR)-5-acetyloxy-6,7-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-5-[(1S,2R,4aR,5R,6R,7R,8aR)-5-acetyloxy-6,7-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate?
The IUPAC name of [(E)-5-[(1S,2R,4aR,5R,6R,7R,8aR)-5-acetyloxy-6,7-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate (CID 162923222) is [(E)-5-[(1S,2R,4aR,5R,6R,7R,8aR)-5-acetyloxy-6,7-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate.
What is the SMILES notation for [(E)-5-[(1S,2R,4aR,5R,6R,7R,8aR)-5-acetyloxy-6,7-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate?
The canonical SMILES for [(E)-5-[(1S,2R,4aR,5R,6R,7R,8aR)-5-acetyloxy-6,7-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate is CC(=O)OC/C=C(\CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@@H](O)[C@]2(C)OC(C)=O)COC(C)=O.
What is the InChIKey of [(E)-5-[(1S,2R,4aR,5R,6R,7R,8aR)-5-acetyloxy-6,7-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate?
The InChIKey is KWPQTKJGULBOOD-SZHMKOLHSA-N. The full InChI is InChI=1S/C26H42O8/c1-16-8-12-25(6)22(14-21(30)23(31)26(25,7)34-19(4)29)24(16,5)11-9-20(15-33-18(3)28)10-13-32-17(2)27/h10,16,21-23,30-31H,8-9,11-15H2,1-7H3/b20-10+/t16-,21-,22-,23-,24+,25-,26+/m1/s1.
What are the key properties of [(E)-5-[(1S,2R,4aR,5R,6R,7R,8aR)-5-acetyloxy-6,7-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate?
[(E)-5-[(1S,2R,4aR,5R,6R,7R,8aR)-5-acetyloxy-6,7-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate has a molecular weight of 482.61 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-[(1S,2R,4aR,5R,6R,7R,8aR)-5-acetyloxy-6,7-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate is sourced from PubChem (CID 162923222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).