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

C21H32O4 — CID 162957860

IUPACmethyl (3S,8S,8aR)-5-methyl-3-(3-methylbutanoyloxy)-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)CC(C)C
InChIInChI=1S/C21H32O4/c1-12(2)9-20(22)25-19-11-16-14(5)7-8-15(13(3)4)17(16)10-18(19)21(23)24-6/h10,12-13,15,17,19H,7-9,11H2,1-6H3/t15-,17-,19-/m0/s1
InChIKeySIUAVQRZOGXWGS-IEZWGBDMSA-N
MW348.48 g/mol
LogP4.45
Rot. Bonds5

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

methyl (3S,8S,8aR)-5-methyl-3-(3-methylbutanoyloxy)-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate (PubChem CID 162957860) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is methyl (3S,8S,8aR)-5-methyl-3-(3-methylbutanoyloxy)-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,8S,8aR)-5-methyl-3-(3-methylbutanoyloxy)-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
PubChem CID162957860
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Namemethyl (3S,8S,8aR)-5-methyl-3-(3-methylbutanoyloxy)-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)CC(C)C
InChIInChI=1S/C21H32O4/c1-12(2)9-20(22)25-19-11-16-14(5)7-8-15(13(3)4)17(16)10-18(19)21(23)24-6/h10,12-13,15,17,19H,7-9,11H2,1-6H3/t15-,17-,19-/m0/s1
InChIKeySIUAVQRZOGXWGS-IEZWGBDMSA-N
XLogP4.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,8S,8aR)-5-methyl-3-(3-methylbutanoyloxy)-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate?
The IUPAC name of methyl (3S,8S,8aR)-5-methyl-3-(3-methylbutanoyloxy)-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate (CID 162957860) is methyl (3S,8S,8aR)-5-methyl-3-(3-methylbutanoyloxy)-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-(3-methylbutanoyloxy)-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate?
The canonical SMILES for methyl (3S,8S,8aR)-5-methyl-3-(3-methylbutanoyloxy)-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)CC(C)C.
What is the InChIKey of methyl (3S,8S,8aR)-5-methyl-3-(3-methylbutanoyloxy)-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate?
The InChIKey is SIUAVQRZOGXWGS-IEZWGBDMSA-N. The full InChI is InChI=1S/C21H32O4/c1-12(2)9-20(22)25-19-11-16-14(5)7-8-15(13(3)4)17(16)10-18(19)21(23)24-6/h10,12-13,15,17,19H,7-9,11H2,1-6H3/t15-,17-,19-/m0/s1.
What are the key properties of methyl (3S,8S,8aR)-5-methyl-3-(3-methylbutanoyloxy)-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate?
methyl (3S,8S,8aR)-5-methyl-3-(3-methylbutanoyloxy)-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate has a molecular weight of 348.48 g/mol, XLogP of 4.45, 5 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-(3-methylbutanoyloxy)-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate is sourced from PubChem (CID 162957860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).