methyl 2-[(1aR,3aS,6R,7aR,7bS)-3a,7b-dimethyl-1a,2,3,4,5,6,7,7a-octahydronaphtho[1,2-b]oxiren-6-yl]prop-2-enoate

C16H24O3 — CID 122401435

IUPACmethyl 2-[(1aR,3aS,6R,7aR,7bS)-3a,7b-dimethyl-1a,2,3,4,5,6,7,7a-octahydronaphtho[1,2-b]oxiren-6-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CC[C@H]3O[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C16H24O3/c1-10(14(17)18-4)11-5-7-15(2)8-6-13-16(3,19-13)12(15)9-11/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15+,16+/m1/s1
InChIKeyCFJNPMNYQILZIE-UVQHHTHUSA-N
MW264.36 g/mol
LogP3.09
Rot. Bonds2

About methyl 2-[(1aR,3aS,6R,7aR,7bS)-3a,7b-dimethyl-1a,2,3,4,5,6,7,7a-octahydronaphtho[1,2-b]oxiren-6-yl]prop-2-enoate

methyl 2-[(1aR,3aS,6R,7aR,7bS)-3a,7b-dimethyl-1a,2,3,4,5,6,7,7a-octahydronaphtho[1,2-b]oxiren-6-yl]prop-2-enoate (PubChem CID 122401435) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is methyl 2-[(1aR,3aS,6R,7aR,7bS)-3a,7b-dimethyl-1a,2,3,4,5,6,7,7a-octahydronaphtho[1,2-b]oxiren-6-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(1aR,3aS,6R,7aR,7bS)-3a,7b-dimethyl-1a,2,3,4,5,6,7,7a-octahydronaphtho[1,2-b]oxiren-6-yl]prop-2-enoate
PubChem CID122401435
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Namemethyl 2-[(1aR,3aS,6R,7aR,7bS)-3a,7b-dimethyl-1a,2,3,4,5,6,7,7a-octahydronaphtho[1,2-b]oxiren-6-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CC[C@H]3O[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C16H24O3/c1-10(14(17)18-4)11-5-7-15(2)8-6-13-16(3,19-13)12(15)9-11/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15+,16+/m1/s1
InChIKeyCFJNPMNYQILZIE-UVQHHTHUSA-N
XLogP3.09
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 2-[(1aR,3aS,6R,7aR,7bS)-3a,7b-dimethyl-1a,2,3,4,5,6,7,7a-octahydronaphtho[1,2-b]oxiren-6-yl]prop-2-enoate with MolForge

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Related Compounds

(1aS,3aR,6R,7aS,7bR)-3a,7b-dimethyl-6-prop-1-en-2-yl-1a,2,3,4,5,6,7,7a-octahydronaphtho[1,2-b]oxirene
CID 11127822
methyl 2-[(1S,2S,5S,7R,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate
CID 24970577
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-[(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
2-[(2R,4aS,8R,8aS)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
CID 928895
2-[(2R,4aS,8S,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate
CID 11862142
methyl 2-[3-(2-methoxy-2-oxoethyl)cyclopentyl]prop-2-enoate
CID 90054018
[(1S,2S,4aR,7R,8aS)-1-hydroxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2S)-3,3-dimethyloxirane-2-carboxylate
CID 162996528
methyl 2-(oxan-3-yl)prop-2-enoate
CID 117266894
methyl 2-[(2S,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
CID 101086251
[(1S,2S,4aS,7S,8aR)-1-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate
CID 100955877
methyl 2-[(2R,4aR,8aR)-8-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-4a-methyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
CID 162894637

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1aR,3aS,6R,7aR,7bS)-3a,7b-dimethyl-1a,2,3,4,5,6,7,7a-octahydronaphtho[1,2-b]oxiren-6-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(1aR,3aS,6R,7aR,7bS)-3a,7b-dimethyl-1a,2,3,4,5,6,7,7a-octahydronaphtho[1,2-b]oxiren-6-yl]prop-2-enoate (CID 122401435) is methyl 2-[(1aR,3aS,6R,7aR,7bS)-3a,7b-dimethyl-1a,2,3,4,5,6,7,7a-octahydronaphtho[1,2-b]oxiren-6-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(1aR,3aS,6R,7aR,7bS)-3a,7b-dimethyl-1a,2,3,4,5,6,7,7a-octahydronaphtho[1,2-b]oxiren-6-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(1aR,3aS,6R,7aR,7bS)-3a,7b-dimethyl-1a,2,3,4,5,6,7,7a-octahydronaphtho[1,2-b]oxiren-6-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CC[C@H]3O[C@@]3(C)[C@@H]2C1.
What is the InChIKey of methyl 2-[(1aR,3aS,6R,7aR,7bS)-3a,7b-dimethyl-1a,2,3,4,5,6,7,7a-octahydronaphtho[1,2-b]oxiren-6-yl]prop-2-enoate?
The InChIKey is CFJNPMNYQILZIE-UVQHHTHUSA-N. The full InChI is InChI=1S/C16H24O3/c1-10(14(17)18-4)11-5-7-15(2)8-6-13-16(3,19-13)12(15)9-11/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15+,16+/m1/s1.
What are the key properties of methyl 2-[(1aR,3aS,6R,7aR,7bS)-3a,7b-dimethyl-1a,2,3,4,5,6,7,7a-octahydronaphtho[1,2-b]oxiren-6-yl]prop-2-enoate?
methyl 2-[(1aR,3aS,6R,7aR,7bS)-3a,7b-dimethyl-1a,2,3,4,5,6,7,7a-octahydronaphtho[1,2-b]oxiren-6-yl]prop-2-enoate has a molecular weight of 264.36 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1aR,3aS,6R,7aR,7bS)-3a,7b-dimethyl-1a,2,3,4,5,6,7,7a-octahydronaphtho[1,2-b]oxiren-6-yl]prop-2-enoate is sourced from PubChem (CID 122401435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).