methyl 1,4a-dimethyl-6-methylidene-5-[2-[2-(piperidin-1-ium-1-ylmethyl)oxolan-3-yl]ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

C27H46NO3+ — CID 162813335

IUPACmethyl 1,4a-dimethyl-6-methylidene-5-[2-[2-(piperidin-1-ium-1-ylmethyl)oxolan-3-yl]ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=C1CCC2C(C)(C(=O)OC)CCCC2(C)C1CCC1CCOC1C[NH+]1CCCCC1
InChIInChI=1S/C27H45NO3/c1-20-9-12-24-26(2,14-8-15-27(24,3)25(29)30-4)22(20)11-10-21-13-18-31-23(21)19-28-16-6-5-7-17-28/h21-24H,1,5-19H2,2-4H3/p+1
InChIKeyHBNHHMFKEZEFBN-UHFFFAOYSA-O
MW432.67 g/mol
LogP4.19
Rot. Bonds6

About methyl 1,4a-dimethyl-6-methylidene-5-[2-[2-(piperidin-1-ium-1-ylmethyl)oxolan-3-yl]ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

methyl 1,4a-dimethyl-6-methylidene-5-[2-[2-(piperidin-1-ium-1-ylmethyl)oxolan-3-yl]ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 162813335) has the molecular formula C27H46NO3+ and a molecular weight of 432.67 g/mol. Its IUPAC name is methyl 1,4a-dimethyl-6-methylidene-5-[2-[2-(piperidin-1-ium-1-ylmethyl)oxolan-3-yl]ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1,4a-dimethyl-6-methylidene-5-[2-[2-(piperidin-1-ium-1-ylmethyl)oxolan-3-yl]ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID162813335
Molecular FormulaC27H46NO3+
Molecular Weight432.67 g/mol
Exact Mass432.35
IUPAC Namemethyl 1,4a-dimethyl-6-methylidene-5-[2-[2-(piperidin-1-ium-1-ylmethyl)oxolan-3-yl]ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=C1CCC2C(C)(C(=O)OC)CCCC2(C)C1CCC1CCOC1C[NH+]1CCCCC1
InChIInChI=1S/C27H45NO3/c1-20-9-12-24-26(2,14-8-15-27(24,3)25(29)30-4)22(20)11-10-21-13-18-31-23(21)19-28-16-6-5-7-17-28/h21-24H,1,5-19H2,2-4H3/p+1
InChIKeyHBNHHMFKEZEFBN-UHFFFAOYSA-O
XLogP4.19
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.67
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 1,4a-dimethyl-6-methylidene-5-[2-[2-(piperidin-1-ium-1-ylmethyl)oxolan-3-yl]ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1,4a-dimethyl-6-methylidene-5-[2-[2-(piperidin-1-ium-1-ylmethyl)oxolan-3-yl]ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The IUPAC name of methyl 1,4a-dimethyl-6-methylidene-5-[2-[2-(piperidin-1-ium-1-ylmethyl)oxolan-3-yl]ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 162813335) is methyl 1,4a-dimethyl-6-methylidene-5-[2-[2-(piperidin-1-ium-1-ylmethyl)oxolan-3-yl]ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl 1,4a-dimethyl-6-methylidene-5-[2-[2-(piperidin-1-ium-1-ylmethyl)oxolan-3-yl]ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for methyl 1,4a-dimethyl-6-methylidene-5-[2-[2-(piperidin-1-ium-1-ylmethyl)oxolan-3-yl]ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is C=C1CCC2C(C)(C(=O)OC)CCCC2(C)C1CCC1CCOC1C[NH+]1CCCCC1.
What is the InChIKey of methyl 1,4a-dimethyl-6-methylidene-5-[2-[2-(piperidin-1-ium-1-ylmethyl)oxolan-3-yl]ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The InChIKey is HBNHHMFKEZEFBN-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H45NO3/c1-20-9-12-24-26(2,14-8-15-27(24,3)25(29)30-4)22(20)11-10-21-13-18-31-23(21)19-28-16-6-5-7-17-28/h21-24H,1,5-19H2,2-4H3/p+1.
What are the key properties of methyl 1,4a-dimethyl-6-methylidene-5-[2-[2-(piperidin-1-ium-1-ylmethyl)oxolan-3-yl]ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
methyl 1,4a-dimethyl-6-methylidene-5-[2-[2-(piperidin-1-ium-1-ylmethyl)oxolan-3-yl]ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 432.67 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,4a-dimethyl-6-methylidene-5-[2-[2-(piperidin-1-ium-1-ylmethyl)oxolan-3-yl]ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 162813335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).