methyl (4aR,5R,6S,7R,8aR)-7-acetyloxy-5-(3-methoxy-3-oxopropyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate

C21H32O6 — CID 163096208

IUPACmethyl (4aR,5R,6S,7R,8aR)-7-acetyloxy-5-(3-methoxy-3-oxopropyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)CC[C@@]1(C)[C@H](C)[C@H](OC(C)=O)C[C@@]2(C)C(C(=O)OC)=CCC[C@H]12
InChIInChI=1S/C21H32O6/c1-13-16(27-14(2)22)12-21(4)15(19(24)26-6)8-7-9-17(21)20(13,3)11-10-18(23)25-5/h8,13,16-17H,7,9-12H2,1-6H3/t13-,16-,17-,20+,21+/m1/s1
InChIKeyBRPLPGDXTHMNKH-KLEFUKBASA-N
MW380.48 g/mol
LogP3.43
Rot. Bonds5

About methyl (4aR,5R,6S,7R,8aR)-7-acetyloxy-5-(3-methoxy-3-oxopropyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate

methyl (4aR,5R,6S,7R,8aR)-7-acetyloxy-5-(3-methoxy-3-oxopropyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate (PubChem CID 163096208) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is methyl (4aR,5R,6S,7R,8aR)-7-acetyloxy-5-(3-methoxy-3-oxopropyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,5R,6S,7R,8aR)-7-acetyloxy-5-(3-methoxy-3-oxopropyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
PubChem CID163096208
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Namemethyl (4aR,5R,6S,7R,8aR)-7-acetyloxy-5-(3-methoxy-3-oxopropyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)CC[C@@]1(C)[C@H](C)[C@H](OC(C)=O)C[C@@]2(C)C(C(=O)OC)=CCC[C@H]12
InChIInChI=1S/C21H32O6/c1-13-16(27-14(2)22)12-21(4)15(19(24)26-6)8-7-9-17(21)20(13,3)11-10-18(23)25-5/h8,13,16-17H,7,9-12H2,1-6H3/t13-,16-,17-,20+,21+/m1/s1
InChIKeyBRPLPGDXTHMNKH-KLEFUKBASA-N
XLogP3.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (4aR,5R,6S,7R,8aR)-7-acetyloxy-5-(3-methoxy-3-oxopropyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4aR,5R,6S,7R,8aR)-7-acetyloxy-5-(3-methoxy-3-oxopropyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
The IUPAC name of methyl (4aR,5R,6S,7R,8aR)-7-acetyloxy-5-(3-methoxy-3-oxopropyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate (CID 163096208) is methyl (4aR,5R,6S,7R,8aR)-7-acetyloxy-5-(3-methoxy-3-oxopropyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl (4aR,5R,6S,7R,8aR)-7-acetyloxy-5-(3-methoxy-3-oxopropyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl (4aR,5R,6S,7R,8aR)-7-acetyloxy-5-(3-methoxy-3-oxopropyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate is COC(=O)CC[C@@]1(C)[C@H](C)[C@H](OC(C)=O)C[C@@]2(C)C(C(=O)OC)=CCC[C@H]12.
What is the InChIKey of methyl (4aR,5R,6S,7R,8aR)-7-acetyloxy-5-(3-methoxy-3-oxopropyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
The InChIKey is BRPLPGDXTHMNKH-KLEFUKBASA-N. The full InChI is InChI=1S/C21H32O6/c1-13-16(27-14(2)22)12-21(4)15(19(24)26-6)8-7-9-17(21)20(13,3)11-10-18(23)25-5/h8,13,16-17H,7,9-12H2,1-6H3/t13-,16-,17-,20+,21+/m1/s1.
What are the key properties of methyl (4aR,5R,6S,7R,8aR)-7-acetyloxy-5-(3-methoxy-3-oxopropyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
methyl (4aR,5R,6S,7R,8aR)-7-acetyloxy-5-(3-methoxy-3-oxopropyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate has a molecular weight of 380.48 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,5R,6S,7R,8aR)-7-acetyloxy-5-(3-methoxy-3-oxopropyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate is sourced from PubChem (CID 163096208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).