methyl (1S,2R,4aS,8aS)-7-[(2S)-1-methoxy-1-oxopropan-2-yl]-8a-methyl-2-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-1,2,3,4,4a,5-hexahydronaphthalene-1-carboxylate

C22H30O7 — CID 162992246

IUPACmethyl (1S,2R,4aS,8aS)-7-[(2S)-1-methoxy-1-oxopropan-2-yl]-8a-methyl-2-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-1,2,3,4,4a,5-hexahydronaphthalene-1-carboxylate
SMILESC/C=C(/C)C(=O)O[C@@H]1CC[C@H]2CC(=O)C([C@H](C)C(=O)OC)=C[C@@]2(C)[C@@H]1C(=O)OC
InChIInChI=1S/C22H30O7/c1-7-12(2)19(24)29-17-9-8-14-10-16(23)15(13(3)20(25)27-5)11-22(14,4)18(17)21(26)28-6/h7,11,13-14,17-18H,8-10H2,1-6H3/b12-7-/t13-,14-,17+,18-,22+/m0/s1
InChIKeyDDHBCBRLTQJJBD-WLWNZRTJSA-N
MW406.48 g/mol
LogP2.78
Rot. Bonds5

About methyl (1S,2R,4aS,8aS)-7-[(2S)-1-methoxy-1-oxopropan-2-yl]-8a-methyl-2-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-1,2,3,4,4a,5-hexahydronaphthalene-1-carboxylate

methyl (1S,2R,4aS,8aS)-7-[(2S)-1-methoxy-1-oxopropan-2-yl]-8a-methyl-2-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-1,2,3,4,4a,5-hexahydronaphthalene-1-carboxylate (PubChem CID 162992246) has the molecular formula C22H30O7 and a molecular weight of 406.48 g/mol. Its IUPAC name is methyl (1S,2R,4aS,8aS)-7-[(2S)-1-methoxy-1-oxopropan-2-yl]-8a-methyl-2-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-1,2,3,4,4a,5-hexahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4aS,8aS)-7-[(2S)-1-methoxy-1-oxopropan-2-yl]-8a-methyl-2-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-1,2,3,4,4a,5-hexahydronaphthalene-1-carboxylate
PubChem CID162992246
Molecular FormulaC22H30O7
Molecular Weight406.48 g/mol
Exact Mass406.20
IUPAC Namemethyl (1S,2R,4aS,8aS)-7-[(2S)-1-methoxy-1-oxopropan-2-yl]-8a-methyl-2-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-1,2,3,4,4a,5-hexahydronaphthalene-1-carboxylate
SMILESC/C=C(/C)C(=O)O[C@@H]1CC[C@H]2CC(=O)C([C@H](C)C(=O)OC)=C[C@@]2(C)[C@@H]1C(=O)OC
InChIInChI=1S/C22H30O7/c1-7-12(2)19(24)29-17-9-8-14-10-16(23)15(13(3)20(25)27-5)11-22(14,4)18(17)21(26)28-6/h7,11,13-14,17-18H,8-10H2,1-6H3/b12-7-/t13-,14-,17+,18-,22+/m0/s1
InChIKeyDDHBCBRLTQJJBD-WLWNZRTJSA-N
XLogP2.78
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (1S,2R,4aS,8aS)-7-[(2S)-1-methoxy-1-oxopropan-2-yl]-8a-methyl-2-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-1,2,3,4,4a,5-hexahydronaphthalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4aS,8aS)-7-[(2S)-1-methoxy-1-oxopropan-2-yl]-8a-methyl-2-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-1,2,3,4,4a,5-hexahydronaphthalene-1-carboxylate?
The IUPAC name of methyl (1S,2R,4aS,8aS)-7-[(2S)-1-methoxy-1-oxopropan-2-yl]-8a-methyl-2-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-1,2,3,4,4a,5-hexahydronaphthalene-1-carboxylate (CID 162992246) is methyl (1S,2R,4aS,8aS)-7-[(2S)-1-methoxy-1-oxopropan-2-yl]-8a-methyl-2-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-1,2,3,4,4a,5-hexahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,4aS,8aS)-7-[(2S)-1-methoxy-1-oxopropan-2-yl]-8a-methyl-2-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-1,2,3,4,4a,5-hexahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl (1S,2R,4aS,8aS)-7-[(2S)-1-methoxy-1-oxopropan-2-yl]-8a-methyl-2-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-1,2,3,4,4a,5-hexahydronaphthalene-1-carboxylate is C/C=C(/C)C(=O)O[C@@H]1CC[C@H]2CC(=O)C([C@H](C)C(=O)OC)=C[C@@]2(C)[C@@H]1C(=O)OC.
What is the InChIKey of methyl (1S,2R,4aS,8aS)-7-[(2S)-1-methoxy-1-oxopropan-2-yl]-8a-methyl-2-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-1,2,3,4,4a,5-hexahydronaphthalene-1-carboxylate?
The InChIKey is DDHBCBRLTQJJBD-WLWNZRTJSA-N. The full InChI is InChI=1S/C22H30O7/c1-7-12(2)19(24)29-17-9-8-14-10-16(23)15(13(3)20(25)27-5)11-22(14,4)18(17)21(26)28-6/h7,11,13-14,17-18H,8-10H2,1-6H3/b12-7-/t13-,14-,17+,18-,22+/m0/s1.
What are the key properties of methyl (1S,2R,4aS,8aS)-7-[(2S)-1-methoxy-1-oxopropan-2-yl]-8a-methyl-2-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-1,2,3,4,4a,5-hexahydronaphthalene-1-carboxylate?
methyl (1S,2R,4aS,8aS)-7-[(2S)-1-methoxy-1-oxopropan-2-yl]-8a-methyl-2-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-1,2,3,4,4a,5-hexahydronaphthalene-1-carboxylate has a molecular weight of 406.48 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4aS,8aS)-7-[(2S)-1-methoxy-1-oxopropan-2-yl]-8a-methyl-2-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-1,2,3,4,4a,5-hexahydronaphthalene-1-carboxylate is sourced from PubChem (CID 162992246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).