methyl (1R,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-[2-[[(2S)-2-methylpiperidin-1-yl]methyl]furan-3-yl]ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

C28H43NO3 — CID 40962506

IUPACmethyl (1R,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-[2-[[(2S)-2-methylpiperidin-1-yl]methyl]furan-3-yl]ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=C1CC[C@@H]2[C@](C)(CCC[C@@]2(C)C(=O)OC)[C@H]1CCc1ccoc1CN1CCCC[C@@H]1C
InChIInChI=1S/C28H43NO3/c1-20-10-13-25-27(3,15-8-16-28(25,4)26(30)31-5)23(20)12-11-22-14-18-32-24(22)19-29-17-7-6-9-21(29)2/h14,18,21,23,25H,1,6-13,15-17,19H2,2-5H3/t21-,23-,25+,27+,28+/m0/s1
InChIKeyKXDYHZVEOJTNPL-VALHTMQASA-N
MW441.66 g/mol
LogP6.54
Rot. Bonds6

About methyl (1R,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-[2-[[(2S)-2-methylpiperidin-1-yl]methyl]furan-3-yl]ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

methyl (1R,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-[2-[[(2S)-2-methylpiperidin-1-yl]methyl]furan-3-yl]ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 40962506) has the molecular formula C28H43NO3 and a molecular weight of 441.66 g/mol. Its IUPAC name is methyl (1R,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-[2-[[(2S)-2-methylpiperidin-1-yl]methyl]furan-3-yl]ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-[2-[[(2S)-2-methylpiperidin-1-yl]methyl]furan-3-yl]ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID40962506
Molecular FormulaC28H43NO3
Molecular Weight441.66 g/mol
Exact Mass441.32
IUPAC Namemethyl (1R,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-[2-[[(2S)-2-methylpiperidin-1-yl]methyl]furan-3-yl]ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=C1CC[C@@H]2[C@](C)(CCC[C@@]2(C)C(=O)OC)[C@H]1CCc1ccoc1CN1CCCC[C@@H]1C
InChIInChI=1S/C28H43NO3/c1-20-10-13-25-27(3,15-8-16-28(25,4)26(30)31-5)23(20)12-11-22-14-18-32-24(22)19-29-17-7-6-9-21(29)2/h14,18,21,23,25H,1,6-13,15-17,19H2,2-5H3/t21-,23-,25+,27+,28+/m0/s1
InChIKeyKXDYHZVEOJTNPL-VALHTMQASA-N
XLogP6.54
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.66
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-[2-[[(2S)-2-methylpiperidin-1-yl]methyl]furan-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 (1R,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-[2-[[(2S)-2-methylpiperidin-1-yl]methyl]furan-3-yl]ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The IUPAC name of methyl (1R,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-[2-[[(2S)-2-methylpiperidin-1-yl]methyl]furan-3-yl]ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 40962506) is methyl (1R,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-[2-[[(2S)-2-methylpiperidin-1-yl]methyl]furan-3-yl]ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-[2-[[(2S)-2-methylpiperidin-1-yl]methyl]furan-3-yl]ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for methyl (1R,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-[2-[[(2S)-2-methylpiperidin-1-yl]methyl]furan-3-yl]ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is C=C1CC[C@@H]2[C@](C)(CCC[C@@]2(C)C(=O)OC)[C@H]1CCc1ccoc1CN1CCCC[C@@H]1C.
What is the InChIKey of methyl (1R,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-[2-[[(2S)-2-methylpiperidin-1-yl]methyl]furan-3-yl]ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The InChIKey is KXDYHZVEOJTNPL-VALHTMQASA-N. The full InChI is InChI=1S/C28H43NO3/c1-20-10-13-25-27(3,15-8-16-28(25,4)26(30)31-5)23(20)12-11-22-14-18-32-24(22)19-29-17-7-6-9-21(29)2/h14,18,21,23,25H,1,6-13,15-17,19H2,2-5H3/t21-,23-,25+,27+,28+/m0/s1.
What are the key properties of methyl (1R,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-[2-[[(2S)-2-methylpiperidin-1-yl]methyl]furan-3-yl]ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
methyl (1R,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-[2-[[(2S)-2-methylpiperidin-1-yl]methyl]furan-3-yl]ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 441.66 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-[2-[[(2S)-2-methylpiperidin-1-yl]methyl]furan-3-yl]ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 40962506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).