methyl (1S,5S,6S,8aS)-5-[(3R)-5-methoxy-3-methyl-5-oxopentyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate

C22H36O4 — CID 163035314

IUPACmethyl (1S,5S,6S,8aS)-5-[(3R)-5-methoxy-3-methyl-5-oxopentyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)C[C@H](C)CC[C@]1(C)C2=CCC[C@](C)(C(=O)OC)[C@H]2CC[C@@H]1C
InChIInChI=1S/C22H36O4/c1-15(14-19(23)25-5)11-13-21(3)16(2)9-10-18-17(21)8-7-12-22(18,4)20(24)26-6/h8,15-16,18H,7,9-14H2,1-6H3/t15-,16+,18+,21+,22+/m1/s1
InChIKeyPYHKARJNNRSAIE-NKOSUPTBSA-N
MW364.53 g/mol
LogP4.92
Rot. Bonds6

About methyl (1S,5S,6S,8aS)-5-[(3R)-5-methoxy-3-methyl-5-oxopentyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate

methyl (1S,5S,6S,8aS)-5-[(3R)-5-methoxy-3-methyl-5-oxopentyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate (PubChem CID 163035314) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is methyl (1S,5S,6S,8aS)-5-[(3R)-5-methoxy-3-methyl-5-oxopentyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S,6S,8aS)-5-[(3R)-5-methoxy-3-methyl-5-oxopentyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
PubChem CID163035314
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Namemethyl (1S,5S,6S,8aS)-5-[(3R)-5-methoxy-3-methyl-5-oxopentyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)C[C@H](C)CC[C@]1(C)C2=CCC[C@](C)(C(=O)OC)[C@H]2CC[C@@H]1C
InChIInChI=1S/C22H36O4/c1-15(14-19(23)25-5)11-13-21(3)16(2)9-10-18-17(21)8-7-12-22(18,4)20(24)26-6/h8,15-16,18H,7,9-14H2,1-6H3/t15-,16+,18+,21+,22+/m1/s1
InChIKeyPYHKARJNNRSAIE-NKOSUPTBSA-N
XLogP4.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,5S,6S,8aS)-5-[(3R)-5-methoxy-3-methyl-5-oxopentyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S,6S,8aS)-5-[(3R)-5-methoxy-3-methyl-5-oxopentyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
The IUPAC name of methyl (1S,5S,6S,8aS)-5-[(3R)-5-methoxy-3-methyl-5-oxopentyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate (CID 163035314) is methyl (1S,5S,6S,8aS)-5-[(3R)-5-methoxy-3-methyl-5-oxopentyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl (1S,5S,6S,8aS)-5-[(3R)-5-methoxy-3-methyl-5-oxopentyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl (1S,5S,6S,8aS)-5-[(3R)-5-methoxy-3-methyl-5-oxopentyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate is COC(=O)C[C@H](C)CC[C@]1(C)C2=CCC[C@](C)(C(=O)OC)[C@H]2CC[C@@H]1C.
What is the InChIKey of methyl (1S,5S,6S,8aS)-5-[(3R)-5-methoxy-3-methyl-5-oxopentyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
The InChIKey is PYHKARJNNRSAIE-NKOSUPTBSA-N. The full InChI is InChI=1S/C22H36O4/c1-15(14-19(23)25-5)11-13-21(3)16(2)9-10-18-17(21)8-7-12-22(18,4)20(24)26-6/h8,15-16,18H,7,9-14H2,1-6H3/t15-,16+,18+,21+,22+/m1/s1.
What are the key properties of methyl (1S,5S,6S,8aS)-5-[(3R)-5-methoxy-3-methyl-5-oxopentyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
methyl (1S,5S,6S,8aS)-5-[(3R)-5-methoxy-3-methyl-5-oxopentyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate has a molecular weight of 364.53 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S,6S,8aS)-5-[(3R)-5-methoxy-3-methyl-5-oxopentyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate is sourced from PubChem (CID 163035314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).