methyl 2-[(1R,4R,4aR,6S,8aR)-4-ethoxy-6-hydroxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoate

C18H28O4 — CID 162846542

IUPACmethyl 2-[(1R,4R,4aR,6S,8aR)-4-ethoxy-6-hydroxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@@](C)(OCC)[C@@H]2C[C@H](O)C(C)=C[C@@H]21
InChIInChI=1S/C18H28O4/c1-6-22-18(4)8-7-13(12(3)17(20)21-5)14-9-11(2)16(19)10-15(14)18/h9,13-16,19H,3,6-8,10H2,1-2,4-5H3/t13-,14+,15+,16-,18+/m0/s1
InChIKeyMANZEPPAFJOHLB-VNIVASGNSA-N
MW308.42 g/mol
LogP2.86
Rot. Bonds4

About methyl 2-[(1R,4R,4aR,6S,8aR)-4-ethoxy-6-hydroxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoate

methyl 2-[(1R,4R,4aR,6S,8aR)-4-ethoxy-6-hydroxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoate (PubChem CID 162846542) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is methyl 2-[(1R,4R,4aR,6S,8aR)-4-ethoxy-6-hydroxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(1R,4R,4aR,6S,8aR)-4-ethoxy-6-hydroxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoate
PubChem CID162846542
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Namemethyl 2-[(1R,4R,4aR,6S,8aR)-4-ethoxy-6-hydroxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@@](C)(OCC)[C@@H]2C[C@H](O)C(C)=C[C@@H]21
InChIInChI=1S/C18H28O4/c1-6-22-18(4)8-7-13(12(3)17(20)21-5)14-9-11(2)16(19)10-15(14)18/h9,13-16,19H,3,6-8,10H2,1-2,4-5H3/t13-,14+,15+,16-,18+/m0/s1
InChIKeyMANZEPPAFJOHLB-VNIVASGNSA-N
XLogP2.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[(1R,4R,4aR,6S,8aR)-4-ethoxy-6-hydroxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoate with MolForge

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Related Compounds

(1S,4S,4aR,7R,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,7-diol
CID 44566715
methyl 2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
CID 101479375
methyl 2-(4-tert-butyl-2-hydroxycyclohexyl)prop-2-enoate
CID 174469103
methyl 2-(2-hydroxy-5-prop-1-en-2-ylcyclohexyl)prop-2-enoate
CID 166072623
methyl 2-[(1S,3Z,5Z,7S,10R)-7-hydroxy-6,10-dimethyl-2-oxo-11-oxabicyclo[8.1.0]undeca-3,5-dien-3-yl]prop-2-enoate
CID 162858645
ethyl 2-[(1S,2S,4aR,5R,8aS)-1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate
CID 10924365
(1S,4R,4aS,8aR)-1,6-dimethyl-4-prop-1-en-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 163063171
[(4Z)-3-hydroxy-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-yl] (E)-2-methylbut-2-enoate
CID 101288321
methyl 2-(4-ethyl-5-oxooxolan-3-yl)prop-2-enoate
CID 141101619
methyl 2-[(1S,3R,6R,8R,11E,15S)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-en-3-yl]prop-2-enoate
CID 163166931
methyl 2-[(2S,3R,5R)-2,5-bis(2-phenylethyl)oxolan-3-yl]prop-2-enoate
CID 134940795
methyl 2-[(2R,5S)-2-acetyloxy-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate
CID 5315993

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,4R,4aR,6S,8aR)-4-ethoxy-6-hydroxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(1R,4R,4aR,6S,8aR)-4-ethoxy-6-hydroxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoate (CID 162846542) is methyl 2-[(1R,4R,4aR,6S,8aR)-4-ethoxy-6-hydroxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(1R,4R,4aR,6S,8aR)-4-ethoxy-6-hydroxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(1R,4R,4aR,6S,8aR)-4-ethoxy-6-hydroxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1CC[C@@](C)(OCC)[C@@H]2C[C@H](O)C(C)=C[C@@H]21.
What is the InChIKey of methyl 2-[(1R,4R,4aR,6S,8aR)-4-ethoxy-6-hydroxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoate?
The InChIKey is MANZEPPAFJOHLB-VNIVASGNSA-N. The full InChI is InChI=1S/C18H28O4/c1-6-22-18(4)8-7-13(12(3)17(20)21-5)14-9-11(2)16(19)10-15(14)18/h9,13-16,19H,3,6-8,10H2,1-2,4-5H3/t13-,14+,15+,16-,18+/m0/s1.
What are the key properties of methyl 2-[(1R,4R,4aR,6S,8aR)-4-ethoxy-6-hydroxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoate?
methyl 2-[(1R,4R,4aR,6S,8aR)-4-ethoxy-6-hydroxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoate has a molecular weight of 308.42 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,4R,4aR,6S,8aR)-4-ethoxy-6-hydroxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoate is sourced from PubChem (CID 162846542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).