methyl 2-[(1S,4S,8aS)-4-acetyloxy-2-(acetyloxymethyl)-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]acetate

C21H32O7 — CID 132575869

IUPACmethyl 2-[(1S,4S,8aS)-4-acetyloxy-2-(acetyloxymethyl)-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]acetate
SMILESCOC(=O)C[C@@]1(O)C(COC(C)=O)=C[C@H](OC(C)=O)C2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C21H32O7/c1-13(22)27-12-15-10-16(28-14(2)23)18-19(3,4)8-7-9-20(18,5)21(15,25)11-17(24)26-6/h10,16,18,25H,7-9,11-12H2,1-6H3/t16-,18?,20-,21+/m0/s1
InChIKeyAGIZYABLNYTRJQ-UPRUFMODSA-N
MW396.48 g/mol
LogP2.55
Rot. Bonds5

About methyl 2-[(1S,4S,8aS)-4-acetyloxy-2-(acetyloxymethyl)-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]acetate

methyl 2-[(1S,4S,8aS)-4-acetyloxy-2-(acetyloxymethyl)-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]acetate (PubChem CID 132575869) has the molecular formula C21H32O7 and a molecular weight of 396.48 g/mol. Its IUPAC name is methyl 2-[(1S,4S,8aS)-4-acetyloxy-2-(acetyloxymethyl)-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,4S,8aS)-4-acetyloxy-2-(acetyloxymethyl)-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]acetate
PubChem CID132575869
Molecular FormulaC21H32O7
Molecular Weight396.48 g/mol
Exact Mass396.21
IUPAC Namemethyl 2-[(1S,4S,8aS)-4-acetyloxy-2-(acetyloxymethyl)-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]acetate
SMILESCOC(=O)C[C@@]1(O)C(COC(C)=O)=C[C@H](OC(C)=O)C2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C21H32O7/c1-13(22)27-12-15-10-16(28-14(2)23)18-19(3,4)8-7-9-20(18,5)21(15,25)11-17(24)26-6/h10,16,18,25H,7-9,11-12H2,1-6H3/t16-,18?,20-,21+/m0/s1
InChIKeyAGIZYABLNYTRJQ-UPRUFMODSA-N
XLogP2.55
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S,4S,8aS)-4-acetyloxy-2-(acetyloxymethyl)-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,4S,8aS)-4-acetyloxy-2-(acetyloxymethyl)-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]acetate?
The IUPAC name of methyl 2-[(1S,4S,8aS)-4-acetyloxy-2-(acetyloxymethyl)-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]acetate (CID 132575869) is methyl 2-[(1S,4S,8aS)-4-acetyloxy-2-(acetyloxymethyl)-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,4S,8aS)-4-acetyloxy-2-(acetyloxymethyl)-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]acetate?
The canonical SMILES for methyl 2-[(1S,4S,8aS)-4-acetyloxy-2-(acetyloxymethyl)-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]acetate is COC(=O)C[C@@]1(O)C(COC(C)=O)=C[C@H](OC(C)=O)C2C(C)(C)CCC[C@@]21C.
What is the InChIKey of methyl 2-[(1S,4S,8aS)-4-acetyloxy-2-(acetyloxymethyl)-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]acetate?
The InChIKey is AGIZYABLNYTRJQ-UPRUFMODSA-N. The full InChI is InChI=1S/C21H32O7/c1-13(22)27-12-15-10-16(28-14(2)23)18-19(3,4)8-7-9-20(18,5)21(15,25)11-17(24)26-6/h10,16,18,25H,7-9,11-12H2,1-6H3/t16-,18?,20-,21+/m0/s1.
What are the key properties of methyl 2-[(1S,4S,8aS)-4-acetyloxy-2-(acetyloxymethyl)-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]acetate?
methyl 2-[(1S,4S,8aS)-4-acetyloxy-2-(acetyloxymethyl)-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]acetate has a molecular weight of 396.48 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,4S,8aS)-4-acetyloxy-2-(acetyloxymethyl)-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]acetate is sourced from PubChem (CID 132575869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).