methyl (3S,8S,8aR)-5-methyl-3-(2-methylpropanoyloxy)-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate

C20H30O4 — CID 163029327

IUPACmethyl (3S,8S,8aR)-5-methyl-3-(2-methylpropanoyloxy)-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
SMILESCOC(=O)C1=C[C@@H]2C(=C(C)CC[C@H]2C(C)C)C[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C20H30O4/c1-11(2)14-8-7-13(5)15-10-18(24-19(21)12(3)4)17(9-16(14)15)20(22)23-6/h9,11-12,14,16,18H,7-8,10H2,1-6H3/t14-,16-,18-/m0/s1
InChIKeyHVFJSBZJDKFFKY-ZVZYQTTQSA-N
MW334.46 g/mol
LogP4.06
Rot. Bonds4

About methyl (3S,8S,8aR)-5-methyl-3-(2-methylpropanoyloxy)-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate

methyl (3S,8S,8aR)-5-methyl-3-(2-methylpropanoyloxy)-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate (PubChem CID 163029327) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is methyl (3S,8S,8aR)-5-methyl-3-(2-methylpropanoyloxy)-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,8S,8aR)-5-methyl-3-(2-methylpropanoyloxy)-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
PubChem CID163029327
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Namemethyl (3S,8S,8aR)-5-methyl-3-(2-methylpropanoyloxy)-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
SMILESCOC(=O)C1=C[C@@H]2C(=C(C)CC[C@H]2C(C)C)C[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C20H30O4/c1-11(2)14-8-7-13(5)15-10-18(24-19(21)12(3)4)17(9-16(14)15)20(22)23-6/h9,11-12,14,16,18H,7-8,10H2,1-6H3/t14-,16-,18-/m0/s1
InChIKeyHVFJSBZJDKFFKY-ZVZYQTTQSA-N
XLogP4.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,8S,8aR)-5-methyl-3-(2-methylpropanoyloxy)-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate?
The IUPAC name of methyl (3S,8S,8aR)-5-methyl-3-(2-methylpropanoyloxy)-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate (CID 163029327) is methyl (3S,8S,8aR)-5-methyl-3-(2-methylpropanoyloxy)-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl (3S,8S,8aR)-5-methyl-3-(2-methylpropanoyloxy)-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate?
The canonical SMILES for methyl (3S,8S,8aR)-5-methyl-3-(2-methylpropanoyloxy)-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate is COC(=O)C1=C[C@@H]2C(=C(C)CC[C@H]2C(C)C)C[C@@H]1OC(=O)C(C)C.
What is the InChIKey of methyl (3S,8S,8aR)-5-methyl-3-(2-methylpropanoyloxy)-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate?
The InChIKey is HVFJSBZJDKFFKY-ZVZYQTTQSA-N. The full InChI is InChI=1S/C20H30O4/c1-11(2)14-8-7-13(5)15-10-18(24-19(21)12(3)4)17(9-16(14)15)20(22)23-6/h9,11-12,14,16,18H,7-8,10H2,1-6H3/t14-,16-,18-/m0/s1.
What are the key properties of methyl (3S,8S,8aR)-5-methyl-3-(2-methylpropanoyloxy)-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate?
methyl (3S,8S,8aR)-5-methyl-3-(2-methylpropanoyloxy)-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate has a molecular weight of 334.46 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,8S,8aR)-5-methyl-3-(2-methylpropanoyloxy)-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate is sourced from PubChem (CID 163029327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).