methyl 5-[3-[(1R,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-2-oxooxolane-3-carboxylate

C21H32O4 — CID 59051144

IUPACmethyl 5-[3-[(1R,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-2-oxooxolane-3-carboxylate
SMILESC=C1CCC[C@@]2(C)C1CC[C@@H]2C(C)CCC1CC(C(=O)OC)C(=O)O1
InChIInChI=1S/C21H32O4/c1-13-6-5-11-21(3)17(13)9-10-18(21)14(2)7-8-15-12-16(19(22)24-4)20(23)25-15/h14-18H,1,5-12H2,2-4H3/t14?,15?,16?,17?,18-,21+/m1/s1
InChIKeyALRADPTZIBWHRY-MMWYYYSZSA-N
MW348.48 g/mol
LogP4.28
Rot. Bonds5

About methyl 5-[3-[(1R,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-2-oxooxolane-3-carboxylate

methyl 5-[3-[(1R,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-2-oxooxolane-3-carboxylate (PubChem CID 59051144) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is methyl 5-[3-[(1R,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(1R,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-2-oxooxolane-3-carboxylate
PubChem CID59051144
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Namemethyl 5-[3-[(1R,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-2-oxooxolane-3-carboxylate
SMILESC=C1CCC[C@@]2(C)C1CC[C@@H]2C(C)CCC1CC(C(=O)OC)C(=O)O1
InChIInChI=1S/C21H32O4/c1-13-6-5-11-21(3)17(13)9-10-18(21)14(2)7-8-15-12-16(19(22)24-4)20(23)25-15/h14-18H,1,5-12H2,2-4H3/t14?,15?,16?,17?,18-,21+/m1/s1
InChIKeyALRADPTZIBWHRY-MMWYYYSZSA-N
XLogP4.28
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 ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 5-[3-[(1R,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-2-oxooxolane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(1R,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-2-oxooxolane-3-carboxylate?
The IUPAC name of methyl 5-[3-[(1R,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-2-oxooxolane-3-carboxylate (CID 59051144) is methyl 5-[3-[(1R,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-2-oxooxolane-3-carboxylate.
What is the SMILES notation for methyl 5-[3-[(1R,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-2-oxooxolane-3-carboxylate?
The canonical SMILES for methyl 5-[3-[(1R,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-2-oxooxolane-3-carboxylate is C=C1CCC[C@@]2(C)C1CC[C@@H]2C(C)CCC1CC(C(=O)OC)C(=O)O1.
What is the InChIKey of methyl 5-[3-[(1R,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-2-oxooxolane-3-carboxylate?
The InChIKey is ALRADPTZIBWHRY-MMWYYYSZSA-N. The full InChI is InChI=1S/C21H32O4/c1-13-6-5-11-21(3)17(13)9-10-18(21)14(2)7-8-15-12-16(19(22)24-4)20(23)25-15/h14-18H,1,5-12H2,2-4H3/t14?,15?,16?,17?,18-,21+/m1/s1.
What are the key properties of methyl 5-[3-[(1R,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-2-oxooxolane-3-carboxylate?
methyl 5-[3-[(1R,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-2-oxooxolane-3-carboxylate has a molecular weight of 348.48 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(1R,7aR)-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 59051144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).